methyl 2-amino-5-ethyl-4-methylthiophene-3-carboxylate
- Iupac Name:methyl 2-amino-5-ethyl-4-methylthiophene-3-carboxylate
- CAS No.: 881041-08-3
- Molecular Weight:199.268
- Modify Date.: 2022-02-13 02:40
1. Names and Identifiers
- 1.1 Name
- methyl 2-amino-5-ethyl-4-methylthiophene-3-carboxylate
- 1.2 Synonyms
2-Amino-5-ethyl-4-methyl-thiophene-3-carboxylic acid methyl ester 3-Thiophenecarboxylic acid, 2-amino-5-ethyl-4-methyl-, methyl ester AKOS000111632 KB-283062 KM5133 methyl 2-amino-5-ethyl-4-methyl-3-thiophenecarboxylate methyl 2-amino-5-ethyl-4-methylthiophene-3-carboxylate mfcd06653188 MOLPORT-000-147-977 STK893530 ZINC4235010
- 1.3 CAS No.
- 881041-08-3
- 1.4 CID
- 4715118
- 1.5 Molecular Formula
- C9H13NO2S (isomer)
- 1.6 Inchi
- InChI=1S/C9H13NO2S/c1-4-6-5(2)7(8(10)13-6)9(11)12-3/h4,10H2,1-3H3
- 1.7 InChkey
- OVYMLCQVZXBMKV-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCC1=C(C(=C(S1)N)C(=O)OC)C
- 1.9 Isomers Smiles
- CCC1=C(C(=C(S1)N)C(=O)OC)C
2. Computational chemical data
- Molecular Weight: 199.268g/mol
- Molecular Formula: C9H13NO2S
- Compound Is Canonicalized: True
- XLogP3-AA: 2.9
- Exact Mass: 199.06669983
- Monoisotopic Mass: 199.06669983
- Complexity: 198
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 80.6
- Heavy Atom Count: 13
- 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
- CACTVS Substructure Key Fingerprint: AAADccByMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQQAAAADACB2AICiYBABAiMAgDQSACDAIBkCBEAiBEATMgIJjqgtJmAEYBmwAEo6UeYSAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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