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methyl 2-amino-5-ethyl-4-methylthiophene-3-carboxylate structure
methyl 2-amino-5-ethyl-4-methylthiophene-3-carboxylate structure

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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