3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide

C22H14Cl3NO2S — CID 50882585

IUPAC3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C22H14Cl3NO2S/c23-13-7-9-17(16(10-13)20(27)12-4-2-1-3-5-12)26-22(28)21-19(25)15-8-6-14(24)11-18(15)29-21/h1-11,20,27H,(H,26,28)
InChIKeyINIAFXUPVCAZLW-UHFFFAOYSA-N
MW462.79 g/mol
LogP7.20
Rot. Bonds4

About 3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 50882585) has the molecular formula C22H14Cl3NO2S and a molecular weight of 462.79 g/mol. Its IUPAC name is 3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID50882585
Molecular FormulaC22H14Cl3NO2S
Molecular Weight462.79 g/mol
Exact Mass460.98
IUPAC Name3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C22H14Cl3NO2S/c23-13-7-9-17(16(10-13)20(27)12-4-2-1-3-5-12)26-22(28)21-19(25)15-8-6-14(24)11-18(15)29-21/h1-11,20,27H,(H,26,28)
InChIKeyINIAFXUPVCAZLW-UHFFFAOYSA-N
XLogP7.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-7-nitro-1-benzothiophene-2-carboxamide
CID 95733493
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
N-(2-aminophenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 91687360
3,6-dichloro-N-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 3114628
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]thiophene-2-carboxamide
CID 50882577
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]naphthalene-1-carboxamide
CID 50882541
N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide
CID 95733607
3,6-dichloro-N-(2-fluoro-4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 2214579
3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide
CID 95733581
5-chloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]naphthalene-1-carboxamide
CID 95733474
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
5-chloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-2-methoxybenzamide
CID 50882360

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide (CID 50882585) is 3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is INIAFXUPVCAZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3NO2S/c23-13-7-9-17(16(10-13)20(27)12-4-2-1-3-5-12)26-22(28)21-19(25)15-8-6-14(24)11-18(15)29-21/h1-11,20,27H,(H,26,28).
What are the key properties of 3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 462.79 g/mol, XLogP of 7.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50882585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).