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

C24H20ClNOS — CID 44589742

IUPACN-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C24H20ClNOS/c25-20-12-10-18(11-13-20)14-15-26(16-19-6-2-1-3-7-19)24(27)22-17-28-23-9-5-4-8-21(22)23/h1-13,17H,14-16H2
InChIKeyPOBIMKSAFWBWJM-UHFFFAOYSA-N
MW405.95 g/mol
LogP6.44
Rot. Bonds6

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

N-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide (PubChem CID 44589742) has the molecular formula C24H20ClNOS and a molecular weight of 405.95 g/mol. Its IUPAC name is N-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide
PubChem CID44589742
Molecular FormulaC24H20ClNOS
Molecular Weight405.95 g/mol
Exact Mass405.10
IUPAC NameN-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C24H20ClNOS/c25-20-12-10-18(11-13-20)14-15-26(16-19-6-2-1-3-7-19)24(27)22-17-28-23-9-5-4-8-21(22)23/h1-13,17H,14-16H2
InChIKeyPOBIMKSAFWBWJM-UHFFFAOYSA-N
XLogP6.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide (CID 44589742) is N-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide is O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide?
The InChIKey is POBIMKSAFWBWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNOS/c25-20-12-10-18(11-13-20)14-15-26(16-19-6-2-1-3-7-19)24(27)22-17-28-23-9-5-4-8-21(22)23/h1-13,17H,14-16H2.
What are the key properties of N-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide?
N-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide has a molecular weight of 405.95 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(4-chlorophenyl)ethyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44589742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).