2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid

C12H13NO4S — CID 168708541

IUPAC2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
SMILESCOc1cc(N2CC(S)CC2=O)ccc1C(=O)O
InChIInChI=1S/C12H13NO4S/c1-17-10-4-7(2-3-9(10)12(15)16)13-6-8(18)5-11(13)14/h2-4,8,18H,5-6H2,1H3,(H,15,16)
InChIKeyZRBYFHRTPSUAPG-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.43
Rot. Bonds3

About 2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid

2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid (PubChem CID 168708541) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
PubChem CID168708541
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
SMILESCOc1cc(N2CC(S)CC2=O)ccc1C(=O)O
InChIInChI=1S/C12H13NO4S/c1-17-10-4-7(2-3-9(10)12(15)16)13-6-8(18)5-11(13)14/h2-4,8,18H,5-6H2,1H3,(H,15,16)
InChIKeyZRBYFHRTPSUAPG-UHFFFAOYSA-N
XLogP1.43
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid
CID 168675646
4-[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
CID 19002271
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708416
methyl 1-(3-methoxy-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693335
4-[1-(4-benzamidophenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
CID 70366402
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoate
CID 168666715
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168710407
(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94075961
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709837
4-[1-(2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzoic acid
CID 70366410

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid (CID 168708541) is 2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid is COc1cc(N2CC(S)CC2=O)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The InChIKey is ZRBYFHRTPSUAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-17-10-4-7(2-3-9(10)12(15)16)13-6-8(18)5-11(13)14/h2-4,8,18H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168708541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).