3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

C20H19Cl2N3OS — CID 3682126

IUPAC3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(c2ccccc2NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C20H19Cl2N3OS/c1-24-8-10-25(11-9-24)16-5-3-2-4-15(16)23-20(26)19-18(22)14-7-6-13(21)12-17(14)27-19/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyVINSAJCURLWEDS-UHFFFAOYSA-N
MW420.37 g/mol
LogP5.21
Rot. Bonds3

About 3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 3682126) has the molecular formula C20H19Cl2N3OS and a molecular weight of 420.37 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID3682126
Molecular FormulaC20H19Cl2N3OS
Molecular Weight420.37 g/mol
Exact Mass419.06
IUPAC Name3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(c2ccccc2NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C20H19Cl2N3OS/c1-24-8-10-25(11-9-24)16-5-3-2-4-15(16)23-20(26)19-18(22)14-7-6-13(21)12-17(14)27-19/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyVINSAJCURLWEDS-UHFFFAOYSA-N
XLogP5.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)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

3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749
N-(2-aminophenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 91687360
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1258046
3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 46534358
N-(4-acetamido-2-morpholin-4-ylphenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 30490845
3,6-dichloro-N-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 3114628
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4209353
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
3,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 121238065
3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17092359
3,5-dichloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 16557452
3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 43914233

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 3682126) is 3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is CN1CCN(c2ccccc2NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1.
What is the InChIKey of 3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VINSAJCURLWEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3OS/c1-24-8-10-25(11-9-24)16-5-3-2-4-15(16)23-20(26)19-18(22)14-7-6-13(21)12-17(14)27-19/h2-7,12H,8-11H2,1H3,(H,23,26).
What are the key properties of 3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 420.37 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3682126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).