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

C30H27ClN2O2S — CID 71097289

IUPAC3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C#N)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1
InChIInChI=1S/C30H27ClN2O2S/c1-35-26-16-15-22(21-13-11-20(18-32)12-14-21)17-23(26)19-33(24-7-3-2-4-8-24)30(34)29-28(31)25-9-5-6-10-27(25)36-29/h5-6,9-17,24H,2-4,7-8,19H2,1H3
InChIKeyYIAPOPAYCDLGTF-UHFFFAOYSA-N
MW515.08 g/mol
LogP8.08
Rot. Bonds6

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

3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide (PubChem CID 71097289) has the molecular formula C30H27ClN2O2S and a molecular weight of 515.08 g/mol. Its IUPAC name is 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
PubChem CID71097289
Molecular FormulaC30H27ClN2O2S
Molecular Weight515.08 g/mol
Exact Mass514.15
IUPAC Name3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C#N)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1
InChIInChI=1S/C30H27ClN2O2S/c1-35-26-16-15-22(21-13-11-20(18-32)12-14-21)17-23(26)19-33(24-7-3-2-4-8-24)30(34)29-28(31)25-9-5-6-10-27(25)36-29/h5-6,9-17,24H,2-4,7-8,19H2,1H3
InChIKeyYIAPOPAYCDLGTF-UHFFFAOYSA-N
XLogP8.08
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.08
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-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]-N-cyclohexyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide (CID 71097289) is 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccc(C#N)cc2)cc1CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1.
What is the InChIKey of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide?
The InChIKey is YIAPOPAYCDLGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O2S/c1-35-26-16-15-22(21-13-11-20(18-32)12-14-21)17-23(26)19-33(24-7-3-2-4-8-24)30(34)29-28(31)25-9-5-6-10-27(25)36-29/h5-6,9-17,24H,2-4,7-8,19H2,1H3.
What are the key properties of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide has a molecular weight of 515.08 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71097289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).