4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid

C19H15ClN2O4S — CID 141266567

IUPAC4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESCOCc1cccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)n1
InChIInChI=1S/C19H15ClN2O4S/c1-26-9-13-3-2-4-15(21-13)17(23)22-18-16(19(24)25)14(10-27-18)11-5-7-12(20)8-6-11/h2-8,10H,9H2,1H3,(H,22,23)(H,24,25)
InChIKeyNPTRITPDBNWUIT-UHFFFAOYSA-N
MW402.86 g/mol
LogP4.56
Rot. Bonds6

About 4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 141266567) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID141266567
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Name4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESCOCc1cccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)n1
InChIInChI=1S/C19H15ClN2O4S/c1-26-9-13-3-2-4-15(21-13)17(23)22-18-16(19(24)25)14(10-27-18)11-5-7-12(20)8-6-11/h2-8,10H,9H2,1H3,(H,22,23)(H,24,25)
InChIKeyNPTRITPDBNWUIT-UHFFFAOYSA-N
XLogP4.56
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

4-(4-Chlorophenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
CID 168292120
{[3-(ethoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2098319
4-(4-Chlorophenyl)-2-[[6-(fluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 89805783
Ethyl 5-phenyl-2-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 178596852
Propyl 4-(2-chlorophenyl)-2-[(pyrazin-2-ylcarbonyl)amino]thiophene-3-carboxylate
CID 1748095
{[2-(Ethoxycarbonyl)-5-(4-fluorophenyl)thiophen-3-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 4855670
Ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19224457
Methyl 4-(4-chlorophenyl)-2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 108802468
Ethyl 4-(4-chlorophenyl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 1010768
Methyl 4-(2,4-dichlorophenyl)-2-[(pyrazin-2-ylcarbonyl)amino]thiophene-3-carboxylate
CID 3264650
Propan-2-yl 4-(4-chlorophenyl)-5-methyl-2-[(pyrazin-2-ylcarbonyl)amino]thiophene-3-carboxylate
CID 4188307
4-[(2-Chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 58191197

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid (CID 141266567) is 4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid is COCc1cccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)O)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is NPTRITPDBNWUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-26-9-13-3-2-4-15(21-13)17(23)22-18-16(19(24)25)14(10-27-18)11-5-7-12(20)8-6-11/h2-8,10H,9H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 402.86 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[6-(methoxymethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 141266567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).