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2-{[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one structure

2-{[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one structure

2-{[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Iupac Name：3-bromo-N-[3-(tert-butylamino)propyl]benzamide

CAS No.: 1648707-58-7

Molecular Weight：313.239g/mol

Modify Date.: 2021-11-29 12:37

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1. Names and Identifiers

1.1 Name: 2-{[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one
1.2 Synonyms: 2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one AC1LUP4I AC1Q485O AKOS005393844 MOLPORT-000-704-951 STK086380 ZINC1903069

1.3 CAS No.: 1648707-58-7

1.4 CID: 78673861

1.5 Molecular Formula: C₂₀H₂₀N₂OS₂ (isomer)

1.6 Inchi: InChI=1S/C14H21BrN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18)

1.7 InChkey: XUFUVCIZFNREBI-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C)(C)NCCCNC(=O)C1=CC(=CC=C1)Br

1.9 Isomers Smiles: CC(C)(C)NCCCNC(=O)C1=CC(=CC=C1)Br

2. Computational chemical data

Molecular Weight: 313.239g/molg/mol
Molecular Formula: C_₂₀H_₂₀N_₂OS_₂
Compound Is Canonicalized: True
XLogP3-AA: 2.8
Exact Mass: 312.08373
Monoisotopic Mass: 312.08373
Complexity: 263
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 41.1
Heavy Atom Count: 18
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2.Computational chemical data

3.Recommended Suppliers