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

C31H28ClFN2OS — CID 143669718

IUPAC3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC1CCC(CN(Cc2cc(-c3cccc(C#N)c3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C31H28ClFN2OS/c1-20-9-11-21(12-10-20)18-35(31(36)30-29(32)26-7-2-3-8-28(26)37-30)19-25-16-24(13-14-27(25)33)23-6-4-5-22(15-23)17-34/h2-8,13-16,20-21H,9-12,18-19H2,1H3
InChIKeyWVGMVPFECBTQST-UHFFFAOYSA-N
MW531.10 g/mol
LogP8.70
Rot. Bonds6

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

3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 143669718) has the molecular formula C31H28ClFN2OS and a molecular weight of 531.10 g/mol. Its IUPAC name is 3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID143669718
Molecular FormulaC31H28ClFN2OS
Molecular Weight531.10 g/mol
Exact Mass530.16
IUPAC Name3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC1CCC(CN(Cc2cc(-c3cccc(C#N)c3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C31H28ClFN2OS/c1-20-9-11-21(12-10-20)18-35(31(36)30-29(32)26-7-2-3-8-28(26)37-30)19-25-16-24(13-14-27(25)33)23-6-4-5-22(15-23)17-34/h2-8,13-16,20-21H,9-12,18-19H2,1H3
InChIKeyWVGMVPFECBTQST-UHFFFAOYSA-N
XLogP8.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide (CID 143669718) is 3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide is CC1CCC(CN(Cc2cc(-c3cccc(C#N)c3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WVGMVPFECBTQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN2OS/c1-20-9-11-21(12-10-20)18-35(31(36)30-29(32)26-7-2-3-8-28(26)37-30)19-25-16-24(13-14-27(25)33)23-6-4-5-22(15-23)17-34/h2-8,13-16,20-21H,9-12,18-19H2,1H3.
What are the key properties of 3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 531.10 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-(3-cyanophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143669718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).