N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide

C23H17ClN2O3S — CID 54738720

IUPACN-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2O)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H17ClN2O3S/c1-13-6-11-18(17(12-13)22(28)25-15-9-7-14(24)8-10-15)26-23(29)21-20(27)16-4-2-3-5-19(16)30-21/h2-12,27H,1H3,(H,25,28)(H,26,29)
InChIKeyWHOUMWOPGIGSTK-UHFFFAOYSA-N
MW436.92 g/mol
LogP6.07
Rot. Bonds4

About N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide

N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide (PubChem CID 54738720) has the molecular formula C23H17ClN2O3S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
PubChem CID54738720
Molecular FormulaC23H17ClN2O3S
Molecular Weight436.92 g/mol
Exact Mass436.06
IUPAC NameN-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2O)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H17ClN2O3S/c1-13-6-11-18(17(12-13)22(28)25-15-9-7-14(24)8-10-15)26-23(29)21-20(27)16-4-2-3-5-19(16)30-21/h2-12,27H,1H3,(H,25,28)(H,26,29)
InChIKeyWHOUMWOPGIGSTK-UHFFFAOYSA-N
XLogP6.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 154375130
3-hydroxy-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 86129650
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
3-chloro-N-[2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1010573
2-chloro-N-(4-chlorophenyl)-5-methylbenzamide
CID 122630204
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
N-(4-chlorophenyl)-5-methyl-2-(propylamino)benzamide
CID 63501109
3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
CID 55428790
tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate
CID 67512672
5-chloro-N-(3-chlorophenyl)-3-hydroxy-1-benzothiophene-2-carboxamide
CID 54693832
3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide
CID 3465237
N-(4-chlorophenyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728034

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide (CID 54738720) is N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3ccccc3c2O)c(C(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide?
The InChIKey is WHOUMWOPGIGSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S/c1-13-6-11-18(17(12-13)22(28)25-15-9-7-14(24)8-10-15)26-23(29)21-20(27)16-4-2-3-5-19(16)30-21/h2-12,27H,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide?
N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 6.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 54738720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).