3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

C21H22ClN3OS — CID 46534358

IUPAC3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCCN1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C21H22ClN3OS/c1-2-24-11-13-25(14-12-24)17-9-5-4-8-16(17)23-21(26)20-19(22)15-7-3-6-10-18(15)27-20/h3-10H,2,11-14H2,1H3,(H,23,26)
InChIKeyOQWZOUYCPKNPIE-UHFFFAOYSA-N
MW399.95 g/mol
LogP4.95
Rot. Bonds4

About 3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 46534358) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID46534358
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCCN1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C21H22ClN3OS/c1-2-24-11-13-25(14-12-24)17-9-5-4-8-16(17)23-21(26)20-19(22)15-7-3-6-10-18(15)27-20/h3-10H,2,11-14H2,1H3,(H,23,26)
InChIKeyOQWZOUYCPKNPIE-UHFFFAOYSA-N
XLogP4.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 51237518
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1258046
3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3682126
N-[2-[2-(azepan-1-yl)anilino]-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 112812517
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 39911869
3-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 3566106
3-chloro-N-(1,4-dimethyl-2,3-dioxo-7-piperidin-1-ylquinoxalin-6-yl)-1-benzothiophene-2-carboxamide
CID 35397504
3-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 4643285
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358351
N-(2-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 606808
2-bromo-N-[2-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 39737929
3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 7258590

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 46534358) is 3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is CCN1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OQWZOUYCPKNPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-2-24-11-13-25(14-12-24)17-9-5-4-8-16(17)23-21(26)20-19(22)15-7-3-6-10-18(15)27-20/h3-10H,2,11-14H2,1H3,(H,23,26).
What are the key properties of 3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 399.95 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46534358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).