5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid

C13H12N2O3S2 — CID 63615175

IUPAC5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)CSc2ccncc2)s1
InChIInChI=1S/C13H12N2O3S2/c1-8-6-10(13(17)18)12(20-8)15-11(16)7-19-9-2-4-14-5-3-9/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyGJWIDFRILHDEQC-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.88
Rot. Bonds5

About 5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid

5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid (PubChem CID 63615175) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid
PubChem CID63615175
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)CSc2ccncc2)s1
InChIInChI=1S/C13H12N2O3S2/c1-8-6-10(13(17)18)12(20-8)15-11(16)7-19-9-2-4-14-5-3-9/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyGJWIDFRILHDEQC-UHFFFAOYSA-N
XLogP2.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid
CID 63172490
3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid
CID 43356652
2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid
CID 24859424
2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 55249535
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 63616145
3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid
CID 63112831
N-(4-acetamidophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 51160435
2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid
CID 63615671
5-[(2-pyridin-4-ylsulfanylacetyl)amino]pyridine-3-carboxylic acid
CID 63153996
2-(carbamoylamino)-5-methylthiophene-3-carboxylic acid
CID 63617341
ethyl 5-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6467819
5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid
CID 28858736

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid (CID 63615175) is 5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid is Cc1cc(C(=O)O)c(NC(=O)CSc2ccncc2)s1.
What is the InChIKey of 5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid?
The InChIKey is GJWIDFRILHDEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-8-6-10(13(17)18)12(20-8)15-11(16)7-19-9-2-4-14-5-3-9/h2-6H,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid?
5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63615175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).