3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide

C28H25Cl3N4O2S — CID 18376891

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(Cc2ccc3c(Cl)c(C(=O)Nc4ccc(Cl)cc4C(=O)Nc4ccc(Cl)cc4)sc3c2)CC1
InChIInChI=1S/C28H25Cl3N4O2S/c1-34-10-12-35(13-11-34)16-17-2-8-21-24(14-17)38-26(25(21)31)28(37)33-23-9-5-19(30)15-22(23)27(36)32-20-6-3-18(29)4-7-20/h2-9,14-15H,10-13,16H2,1H3,(H,32,36)(H,33,37)
InChIKeyPHYGKMMNCNPGMU-UHFFFAOYSA-N
MW587.96 g/mol
LogP7.11
Rot. Bonds6

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376891) has the molecular formula C28H25Cl3N4O2S and a molecular weight of 587.96 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID18376891
Molecular FormulaC28H25Cl3N4O2S
Molecular Weight587.96 g/mol
Exact Mass586.08
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCN1CCN(Cc2ccc3c(Cl)c(C(=O)Nc4ccc(Cl)cc4C(=O)Nc4ccc(Cl)cc4)sc3c2)CC1
InChIInChI=1S/C28H25Cl3N4O2S/c1-34-10-12-35(13-11-34)16-17-2-8-21-24(14-17)38-26(25(21)31)28(37)33-23-9-5-19(30)15-22(23)27(36)32-20-6-3-18(29)4-7-20/h2-9,14-15H,10-13,16H2,1H3,(H,32,36)(H,33,37)
InChIKeyPHYGKMMNCNPGMU-UHFFFAOYSA-N
XLogP7.11
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.96
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide (CID 18376891) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide is CN1CCN(Cc2ccc3c(Cl)c(C(=O)Nc4ccc(Cl)cc4C(=O)Nc4ccc(Cl)cc4)sc3c2)CC1.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PHYGKMMNCNPGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N4O2S/c1-34-10-12-35(13-11-34)16-17-2-8-21-24(14-17)38-26(25(21)31)28(37)33-23-9-5-19(30)15-22(23)27(36)32-20-6-3-18(29)4-7-20/h2-9,14-15H,10-13,16H2,1H3,(H,32,36)(H,33,37).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 587.96 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).