2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid

C18H15N3O3S2 — CID 169152346

IUPAC2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid
SMILESCSNc1cccc(NC(=O)c2cc(-c3cc(C(=O)O)ccn3)cs2)c1
InChIInChI=1S/C18H15N3O3S2/c1-25-21-14-4-2-3-13(9-14)20-17(22)16-8-12(10-26-16)15-7-11(18(23)24)5-6-19-15/h2-10,21H,1H3,(H,20,22)(H,23,24)
InChIKeyZYVIOCWIOSLEGL-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.45
Rot. Bonds6

About 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid

2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid (PubChem CID 169152346) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid
PubChem CID169152346
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid
SMILESCSNc1cccc(NC(=O)c2cc(-c3cc(C(=O)O)ccn3)cs2)c1
InChIInChI=1S/C18H15N3O3S2/c1-25-21-14-4-2-3-13(9-14)20-17(22)16-8-12(10-26-16)15-7-11(18(23)24)5-6-19-15/h2-10,21H,1H3,(H,20,22)(H,23,24)
InChIKeyZYVIOCWIOSLEGL-UHFFFAOYSA-N
XLogP4.45
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-2-ylthiophene-2-carboxamide
CID 169152136
N-[3-(methylsulfanylamino)phenyl]-4-pyrimidin-5-ylthiophene-2-carboxamide
CID 169152096
3-[[4-(dimethylsulfamoyl)thiophene-2-carbonyl]amino]benzoic acid
CID 6503094
2-(4-fluorophenyl)-N-[3-(methylsulfanylamino)phenyl]-1,3-thiazole-4-carboxamide
CID 169152175
N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 169144935
4-[[2-[4-[(4-carboxyphenyl)carbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]benzoic acid
CID 102503336
N-(3-acetamidophenyl)-4-bromothiophene-2-carboxamide
CID 17173176
N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-4-phenylthiophene-2-carboxamide
CID 49034810
N-[3-[[N-[tert-butyl(dimethyl)silyl]-S-methylsulfonimidoyl]amino]phenyl]-4-phenylthiophene-2-carboxamide
CID 174102870
3-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43238382
2-[3-(methylcarbamoyl)phenyl]pyridine-4-carboxamide
CID 91011243
2-N-(3-acetylphenyl)-4-N-phenylpyridine-2,4-dicarboxamide
CID 109090859

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid (CID 169152346) is 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid is CSNc1cccc(NC(=O)c2cc(-c3cc(C(=O)O)ccn3)cs2)c1.
What is the InChIKey of 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid?
The InChIKey is ZYVIOCWIOSLEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-25-21-14-4-2-3-13(9-14)20-17(22)16-8-12(10-26-16)15-7-11(18(23)24)5-6-19-15/h2-10,21H,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid?
2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid has a molecular weight of 385.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 169152346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).