3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C34H29Cl2N3O2S — CID 73330721

IUPAC3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C34H29Cl2N3O2S/c35-26-10-8-24(9-11-26)33(40)38-27-12-14-28(15-13-27)39(34(41)32-31(36)29-6-1-2-7-30(29)42-32)21-22-4-3-5-25(20-22)23-16-18-37-19-17-23/h1-11,16-20,27-28H,12-15,21H2,(H,38,40)
InChIKeyGSBGNFLAEQOUKB-UHFFFAOYSA-N
MW614.60 g/mol
LogP8.65
Rot. Bonds7

About 3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 73330721) has the molecular formula C34H29Cl2N3O2S and a molecular weight of 614.60 g/mol. Its IUPAC name is 3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID73330721
Molecular FormulaC34H29Cl2N3O2S
Molecular Weight614.60 g/mol
Exact Mass613.14
IUPAC Name3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C34H29Cl2N3O2S/c35-26-10-8-24(9-11-26)33(40)38-27-12-14-28(15-13-27)39(34(41)32-31(36)29-6-1-2-7-30(29)42-32)21-22-4-3-5-25(20-22)23-16-18-37-19-17-23/h1-11,16-20,27-28H,12-15,21H2,(H,38,40)
InChIKeyGSBGNFLAEQOUKB-UHFFFAOYSA-N
XLogP8.65
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-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-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 44631885
3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73332791
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 101479965
3,6,7-trichloro-N-[4-[(3,4-dimethoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73332655
3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 101479968
N-[4-[(3-pyridin-4-ylphenyl)methyl-(3,6,7-trichloro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]pyrazine-2-carboxamide
CID 73332502
6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73332188
3,6,7-trichloro-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73331874
3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 142391886
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 142391879
3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 158761458
3-chloro-N-[[3-[5-(2,5-dimethylpyrrol-1-yl)sulfonylthiophen-2-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 70960198

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 73330721) is 3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(NC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GSBGNFLAEQOUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2N3O2S/c35-26-10-8-24(9-11-26)33(40)38-27-12-14-28(15-13-27)39(34(41)32-31(36)29-6-1-2-7-30(29)42-32)21-22-4-3-5-25(20-22)23-16-18-37-19-17-23/h1-11,16-20,27-28H,12-15,21H2,(H,38,40).
What are the key properties of 3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 614.60 g/mol, XLogP of 8.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 73330721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).