4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid

C18H14ClNO3S — CID 155328025

IUPAC4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(O)c1ccccc1
InChIInChI=1S/C18H14ClNO3S/c19-13-8-6-11(7-9-13)14-10-24-17(15(14)18(22)23)20-16(21)12-4-2-1-3-5-12/h1-10,16,20-21H,(H,22,23)
InChIKeyKCLFIGBIBASSDT-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.87
Rot. Bonds5

About 4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid (PubChem CID 155328025) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
PubChem CID155328025
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(O)c1ccccc1
InChIInChI=1S/C18H14ClNO3S/c19-13-8-6-11(7-9-13)14-10-24-17(15(14)18(22)23)20-16(21)12-4-2-1-3-5-12/h1-10,16,20-21H,(H,22,23)
InChIKeyKCLFIGBIBASSDT-UHFFFAOYSA-N
XLogP4.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-2-[1-(2-chlorophenyl)ethenylamino]thiophene-3-carboxylic acid
CID 89177651
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4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
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4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67052275
4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 59536060
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 59536083
4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid
CID 67225295
4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 89457991
2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid (CID 155328025) is 4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid is O=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(O)c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid?
The InChIKey is KCLFIGBIBASSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c19-13-8-6-11(7-9-13)14-10-24-17(15(14)18(22)23)20-16(21)12-4-2-1-3-5-12/h1-10,16,20-21H,(H,22,23).
What are the key properties of 4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid has a molecular weight of 359.83 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 155328025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).