4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid

C15H19NO3S — CID 83144754

IUPAC4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CC1CCSCC1
InChIInChI=1S/C15H19NO3S/c1-10-2-3-12(15(18)19)9-13(10)16-14(17)8-11-4-6-20-7-5-11/h2-3,9,11H,4-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyMWSDFGFTZBPPJG-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.17
Rot. Bonds4

About 4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid

4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid (PubChem CID 83144754) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid
PubChem CID83144754
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CC1CCSCC1
InChIInChI=1S/C15H19NO3S/c1-10-2-3-12(15(18)19)9-13(10)16-14(17)8-11-4-6-20-7-5-11/h2-3,9,11H,4-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyMWSDFGFTZBPPJG-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-amino-2,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 103144489
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
CID 60867475
4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83145281
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 91646228
2-cyclohexyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]acetamide
CID 76935492
N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83137569
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
N-(5-chloro-2-methylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969556
2-chloro-N-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 146085920
3-[(2-cyclopentylacetyl)amino]-4-methyl-N-(2-methylsulfonylethyl)benzamide
CID 172665679

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid (CID 83144754) is 4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CC1CCSCC1.
What is the InChIKey of 4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid?
The InChIKey is MWSDFGFTZBPPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-2-3-12(15(18)19)9-13(10)16-14(17)8-11-4-6-20-7-5-11/h2-3,9,11H,4-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid?
4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 83144754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).