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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
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: C20H20N2OS2
  • 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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