N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide

C23H18ClNO2S — CID 154375130

IUPACN-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(CCc2ccc(Cl)cc2)cc1)c1sc2ccccc2c1O
InChIInChI=1S/C23H18ClNO2S/c24-17-11-7-15(8-12-17)5-6-16-9-13-18(14-10-16)25-23(27)22-21(26)19-3-1-2-4-20(19)28-22/h1-4,7-14,26H,5-6H2,(H,25,27)
InChIKeyKYRILTAEOXIVGY-UHFFFAOYSA-N
MW407.92 g/mol
LogP6.30
Rot. Bonds5

About N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide

N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide (PubChem CID 154375130) has the molecular formula C23H18ClNO2S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
PubChem CID154375130
Molecular FormulaC23H18ClNO2S
Molecular Weight407.92 g/mol
Exact Mass407.07
IUPAC NameN-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(CCc2ccc(Cl)cc2)cc1)c1sc2ccccc2c1O
InChIInChI=1S/C23H18ClNO2S/c24-17-11-7-15(8-12-17)5-6-16-9-13-18(14-10-16)25-23(27)22-21(26)19-3-1-2-4-20(19)28-22/h1-4,7-14,26H,5-6H2,(H,25,27)
InChIKeyKYRILTAEOXIVGY-UHFFFAOYSA-N
XLogP6.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.92
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 54738720
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
3-hydroxy-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 86129650
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110500920
3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 27163426
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
5-chloro-N-(3-chlorophenyl)-3-hydroxy-1-benzothiophene-2-carboxamide
CID 54693832
3-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 3312445
3-chloro-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 23791817
3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 51319186
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide (CID 154375130) is N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(CCc2ccc(Cl)cc2)cc1)c1sc2ccccc2c1O.
What is the InChIKey of N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide?
The InChIKey is KYRILTAEOXIVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO2S/c24-17-11-7-15(8-12-17)5-6-16-9-13-18(14-10-16)25-23(27)22-21(26)19-3-1-2-4-20(19)28-22/h1-4,7-14,26H,5-6H2,(H,25,27).
What are the key properties of N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide?
N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide has a molecular weight of 407.92 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 154375130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).