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

C22H22ClNO2S — CID 44589706

IUPACN-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C22H22ClNO2S/c23-17-7-5-16(6-8-17)9-12-24(18-10-13-26-14-11-18)22(25)20-15-27-21-4-2-1-3-19(20)21/h1-8,15,18H,9-14H2
InChIKeyHRQBIRDPSWCMPT-UHFFFAOYSA-N
MW399.94 g/mol
LogP5.42
Rot. Bonds5

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

N-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-1-benzothiophene-3-carboxamide (PubChem CID 44589706) has the molecular formula C22H22ClNO2S and a molecular weight of 399.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-1-benzothiophene-3-carboxamide
PubChem CID44589706
Molecular FormulaC22H22ClNO2S
Molecular Weight399.94 g/mol
Exact Mass399.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C22H22ClNO2S/c23-17-7-5-16(6-8-17)9-12-24(18-10-13-26-14-11-18)22(25)20-15-27-21-4-2-1-3-19(20)21/h1-8,15,18H,9-14H2
InChIKeyHRQBIRDPSWCMPT-UHFFFAOYSA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.94
LogP ≤ 55.42
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-(oxan-4-yl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-1-benzothiophene-3-carboxamide (CID 44589706) is N-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-1-benzothiophene-3-carboxamide is O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-1-benzothiophene-3-carboxamide?
The InChIKey is HRQBIRDPSWCMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2S/c23-17-7-5-16(6-8-17)9-12-24(18-10-13-26-14-11-18)22(25)20-15-27-21-4-2-1-3-19(20)21/h1-8,15,18H,9-14H2.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-1-benzothiophene-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-N-(oxan-4-yl)-1-benzothiophene-3-carboxamide has a molecular weight of 399.94 g/mol, XLogP of 5.42, 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-(oxan-4-yl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44589706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).