N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide

C28H26Cl2N4O2S — CID 18377002

IUPACN-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(Cc2c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc3ccccc23)CC1
InChIInChI=1S/C28H26Cl2N4O2S/c1-33-12-14-34(15-13-33)17-23-21-4-2-3-5-25(21)37-26(23)28(36)32-24-11-8-19(30)16-22(24)27(35)31-20-9-6-18(29)7-10-20/h2-11,16H,12-15,17H2,1H3,(H,31,35)(H,32,36)
InChIKeyVCMKFROKSDQHLO-UHFFFAOYSA-N
MW553.52 g/mol
LogP6.46
Rot. Bonds6

About N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide

N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 18377002) has the molecular formula C28H26Cl2N4O2S and a molecular weight of 553.52 g/mol. Its IUPAC name is N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID18377002
Molecular FormulaC28H26Cl2N4O2S
Molecular Weight553.52 g/mol
Exact Mass552.12
IUPAC NameN-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(Cc2c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc3ccccc23)CC1
InChIInChI=1S/C28H26Cl2N4O2S/c1-33-12-14-34(15-13-33)17-23-21-4-2-3-5-25(21)37-26(23)28(36)32-24-11-8-19(30)16-22(24)27(35)31-20-9-6-18(29)7-10-20/h2-11,16H,12-15,17H2,1H3,(H,31,35)(H,32,36)
InChIKeyVCMKFROKSDQHLO-UHFFFAOYSA-N
XLogP6.46
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide (CID 18377002) is N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide is CN1CCN(Cc2c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc3ccccc23)CC1.
What is the InChIKey of N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VCMKFROKSDQHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2S/c1-33-12-14-34(15-13-33)17-23-21-4-2-3-5-25(21)37-26(23)28(36)32-24-11-8-19(30)16-22(24)27(35)31-20-9-6-18(29)7-10-20/h2-11,16H,12-15,17H2,1H3,(H,31,35)(H,32,36).
What are the key properties of N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide?
N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 553.52 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18377002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).