3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide

C22H24ClNO2S — CID 4951485

IUPAC3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCCCCCCCOc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C22H24ClNO2S/c1-2-3-4-5-8-15-26-17-13-11-16(12-14-17)24-22(25)21-20(23)18-9-6-7-10-19(18)27-21/h6-7,9-14H,2-5,8,15H2,1H3,(H,24,25)
InChIKeyJRHQRDHNHUDZGR-UHFFFAOYSA-N
MW401.96 g/mol
LogP7.16
Rot. Bonds9

About 3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 4951485) has the molecular formula C22H24ClNO2S and a molecular weight of 401.96 g/mol. Its IUPAC name is 3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID4951485
Molecular FormulaC22H24ClNO2S
Molecular Weight401.96 g/mol
Exact Mass401.12
IUPAC Name3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCCCCCCCOc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C22H24ClNO2S/c1-2-3-4-5-8-15-26-17-13-11-16(12-14-17)24-22(25)21-20(23)18-9-6-7-10-19(18)27-21/h6-7,9-14H,2-5,8,15H2,1H3,(H,24,25)
InChIKeyJRHQRDHNHUDZGR-UHFFFAOYSA-N
XLogP7.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.96
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-chloro-N-(4-heptoxyphenyl)-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-[2-(dimethylamino)-2-oxoethoxy]phenyl]-1-benzothiophene-2-carboxamide
CID 32943736
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 51319186
N-(4-hexoxyphenyl)pyridine-2-carboxamide
CID 17353110
N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225588
(3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7298219
butyl 4-[(1-chlorobenzo[e][1]benzothiole-2-carbonyl)amino]benzoate
CID 19164365
N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225604
(3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298220
N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110500920
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
3-chloro-N-[3-methoxy-4-(pentanoylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 3699062

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide (CID 4951485) is 3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide is CCCCCCCOc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JRHQRDHNHUDZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO2S/c1-2-3-4-5-8-15-26-17-13-11-16(12-14-17)24-22(25)21-20(23)18-9-6-7-10-19(18)27-21/h6-7,9-14H,2-5,8,15H2,1H3,(H,24,25).
What are the key properties of 3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 401.96 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4951485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).