3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide

C21H21ClN3O2S+ — CID 7258590

IUPAC3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESC[NH+]1CCN(C(=O)c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C21H20ClN3O2S/c1-24-10-12-25(13-11-24)21(27)14-6-2-4-8-16(14)23-20(26)19-18(22)15-7-3-5-9-17(15)28-19/h2-9H,10-13H2,1H3,(H,23,26)/p+1
InChIKeyWCSYYNPFWFYLRS-UHFFFAOYSA-O
MW414.94 g/mol
LogP2.78
Rot. Bonds3

About 3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 7258590) has the molecular formula C21H21ClN3O2S+ and a molecular weight of 414.94 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID7258590
Molecular FormulaC21H21ClN3O2S+
Molecular Weight414.94 g/mol
Exact Mass414.10
IUPAC Name3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESC[NH+]1CCN(C(=O)c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C21H20ClN3O2S/c1-24-10-12-25(13-11-24)21(27)14-6-2-4-8-16(14)23-20(26)19-18(22)15-7-3-5-9-17(15)28-19/h2-9H,10-13H2,1H3,(H,23,26)/p+1
InChIKeyWCSYYNPFWFYLRS-UHFFFAOYSA-O
XLogP2.78
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4948037
3-chloro-N-[2-(dimethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 4942446
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
3-chloro-N-[2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1010573
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1258046
4-fluoro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide
CID 6920712
3-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17273895
N-(2-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 606808
3,4,5-trimethoxy-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]benzamide
CID 7258591
3-chloro-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 54858474
3-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 4643285
3-chloro-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 3161672

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide (CID 7258590) is 3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide is C[NH+]1CCN(C(=O)c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WCSYYNPFWFYLRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20ClN3O2S/c1-24-10-12-25(13-11-24)21(27)14-6-2-4-8-16(14)23-20(26)19-18(22)15-7-3-5-9-17(15)28-19/h2-9H,10-13H2,1H3,(H,23,26)/p+1.
What are the key properties of 3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 414.94 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7258590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).