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

C30H28Cl2FNOS — CID 143669702

IUPAC3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC1CCC(CN(Cc2cc(-c3ccc(Cl)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H28Cl2FNOS/c1-19-6-8-20(9-7-19)17-34(30(35)29-28(32)25-4-2-3-5-27(25)36-29)18-23-16-22(12-15-26(23)33)21-10-13-24(31)14-11-21/h2-5,10-16,19-20H,6-9,17-18H2,1H3
InChIKeyRSOFYZPNOMSMFR-UHFFFAOYSA-N
MW540.53 g/mol
LogP9.48
Rot. Bonds6

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

3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 143669702) has the molecular formula C30H28Cl2FNOS and a molecular weight of 540.53 g/mol. Its IUPAC name is 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID143669702
Molecular FormulaC30H28Cl2FNOS
Molecular Weight540.53 g/mol
Exact Mass539.13
IUPAC Name3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC1CCC(CN(Cc2cc(-c3ccc(Cl)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H28Cl2FNOS/c1-19-6-8-20(9-7-19)17-34(30(35)29-28(32)25-4-2-3-5-27(25)36-29)18-23-16-22(12-15-26(23)33)21-10-13-24(31)14-11-21/h2-5,10-16,19-20H,6-9,17-18H2,1H3
InChIKeyRSOFYZPNOMSMFR-UHFFFAOYSA-N
XLogP9.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide (CID 143669702) is 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide is CC1CCC(CN(Cc2cc(-c3ccc(Cl)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RSOFYZPNOMSMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2FNOS/c1-19-6-8-20(9-7-19)17-34(30(35)29-28(32)25-4-2-3-5-27(25)36-29)18-23-16-22(12-15-26(23)33)21-10-13-24(31)14-11-21/h2-5,10-16,19-20H,6-9,17-18H2,1H3.
What are the key properties of 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 540.53 g/mol, XLogP of 9.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143669702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).