N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide

C23H22ClNO2S — CID 44589668

IUPACN-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide
SMILESO=C1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C23H22ClNO2S/c24-17-7-5-16(6-8-17)13-14-25(18-9-11-19(26)12-10-18)23(27)21-15-28-22-4-2-1-3-20(21)22/h1-8,15,18H,9-14H2
InChIKeyIGOIWECYLXGWGI-UHFFFAOYSA-N
MW411.95 g/mol
LogP5.75
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide (PubChem CID 44589668) has the molecular formula C23H22ClNO2S and a molecular weight of 411.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide
PubChem CID44589668
Molecular FormulaC23H22ClNO2S
Molecular Weight411.95 g/mol
Exact Mass411.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide
SMILESO=C1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C23H22ClNO2S/c24-17-7-5-16(6-8-17)13-14-25(18-9-11-19(26)12-10-18)23(27)21-15-28-22-4-2-1-3-20(21)22/h1-8,15,18H,9-14H2
InChIKeyIGOIWECYLXGWGI-UHFFFAOYSA-N
XLogP5.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide (CID 44589668) is N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide is O=C1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide?
The InChIKey is IGOIWECYLXGWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2S/c24-17-7-5-16(6-8-17)13-14-25(18-9-11-19(26)12-10-18)23(27)21-15-28-22-4-2-1-3-20(21)22/h1-8,15,18H,9-14H2.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide has a molecular weight of 411.95 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-N-(4-oxocyclohexyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44589668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).