3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid

C12H14N2O3S — CID 168708761

IUPAC3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
SMILESCc1c(N)cc(C(=O)O)cc1N1CC(S)CC1=O
InChIInChI=1S/C12H14N2O3S/c1-6-9(13)2-7(12(16)17)3-10(6)14-5-8(18)4-11(14)15/h2-3,8,18H,4-5,13H2,1H3,(H,16,17)
InChIKeyILAVBGLJQYUHSJ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.31
Rot. Bonds2

About 3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid

3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid (PubChem CID 168708761) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
PubChem CID168708761
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
SMILESCc1c(N)cc(C(=O)O)cc1N1CC(S)CC1=O
InChIInChI=1S/C12H14N2O3S/c1-6-9(13)2-7(12(16)17)3-10(6)14-5-8(18)4-11(14)15/h2-3,8,18H,4-5,13H2,1H3,(H,16,17)
InChIKeyILAVBGLJQYUHSJ-UHFFFAOYSA-N
XLogP1.31
TPSA83.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168702448
3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid
CID 168667028
3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 168675866
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168710407
3-nitro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168710412
4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709837
ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708231
1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709013
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168696830
methyl 5-methyl-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 168709030
1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708962
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid (CID 168708761) is 3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid is Cc1c(N)cc(C(=O)O)cc1N1CC(S)CC1=O.
What is the InChIKey of 3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The InChIKey is ILAVBGLJQYUHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-6-9(13)2-7(12(16)17)3-10(6)14-5-8(18)4-11(14)15/h2-3,8,18H,4-5,13H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid has a molecular weight of 266.32 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168708761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).