3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C31H29ClFN3O2S — CID 24953695

IUPAC3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(C#N)cc3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C31H29ClFN3O2S/c1-35-23-11-13-24(14-12-23)36(31(37)30-29(32)28-25(33)4-3-5-27(28)39-30)18-22-16-21(10-15-26(22)38-2)20-8-6-19(17-34)7-9-20/h3-10,15-16,23-24,35H,11-14,18H2,1-2H3
InChIKeyUKGXIPNYQWPAGT-UHFFFAOYSA-N
MW562.11 g/mol
LogP7.41
Rot. Bonds7

About 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24953695) has the molecular formula C31H29ClFN3O2S and a molecular weight of 562.11 g/mol. Its IUPAC name is 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24953695
Molecular FormulaC31H29ClFN3O2S
Molecular Weight562.11 g/mol
Exact Mass561.17
IUPAC Name3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(C#N)cc3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1
InChIInChI=1S/C31H29ClFN3O2S/c1-35-23-11-13-24(14-12-23)36(31(37)30-29(32)28-25(33)4-3-5-27(28)39-30)18-22-16-21(10-15-26(22)38-2)20-8-6-19(17-34)7-9-20/h3-10,15-16,23-24,35H,11-14,18H2,1-2H3
InChIKeyUKGXIPNYQWPAGT-UHFFFAOYSA-N
XLogP7.41
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24953695) is 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(C#N)cc3)ccc2OC)C(=O)c2sc3cccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is UKGXIPNYQWPAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O2S/c1-35-23-11-13-24(14-12-23)36(31(37)30-29(32)28-25(33)4-3-5-27(28)39-30)18-22-16-21(10-15-26(22)38-2)20-8-6-19(17-34)7-9-20/h3-10,15-16,23-24,35H,11-14,18H2,1-2H3.
What are the key properties of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 562.11 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-4-fluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24953695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).