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

C13H12N2O3S2 — CID 43356652

IUPAC3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)CSc2ccncc2)sc1C(=O)O
InChIInChI=1S/C13H12N2O3S2/c1-8-6-11(20-12(8)13(17)18)15-10(16)7-19-9-2-4-14-5-3-9/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyULCQSIYGQUYOGC-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.88
Rot. Bonds5

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

3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid (PubChem CID 43356652) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid
PubChem CID43356652
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)CSc2ccncc2)sc1C(=O)O
InChIInChI=1S/C13H12N2O3S2/c1-8-6-11(20-12(8)13(17)18)15-10(16)7-19-9-2-4-14-5-3-9/h2-6H,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyULCQSIYGQUYOGC-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-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid
CID 63615175
ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 41320597
5-[[2-(4-bromophenyl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
CID 29031196
3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid
CID 43171264
N-(4-acetamidophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 51160435
5-[(2-pyridin-4-ylsulfanylacetyl)amino]pyridine-3-carboxylic acid
CID 63153996
5-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
CID 29045288
5-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
CID 43356625
ethyl 3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 24569527
3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid
CID 43125189
3-methyl-5-[[2-(4-methylphenoxy)acetyl]amino]thiophene-2-carboxylic acid
CID 43356581

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid (CID 43356652) is 3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid is Cc1cc(NC(=O)CSc2ccncc2)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid?
The InChIKey is ULCQSIYGQUYOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-8-6-11(20-12(8)13(17)18)15-10(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 3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid?
3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-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 3-methyl-5-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43356652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).