3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide

C23H15Cl3N2O2S — CID 18376627

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H15Cl3N2O2S/c1-12-10-18(28-23(30)21-20(26)15-4-2-3-5-19(15)31-21)16(11-17(12)25)22(29)27-14-8-6-13(24)7-9-14/h2-11H,1H3,(H,27,29)(H,28,30)
InChIKeyYHZVBOFYHUAIBQ-UHFFFAOYSA-N
MW489.81 g/mol
LogP7.67
Rot. Bonds4

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376627) has the molecular formula C23H15Cl3N2O2S and a molecular weight of 489.81 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID18376627
Molecular FormulaC23H15Cl3N2O2S
Molecular Weight489.81 g/mol
Exact Mass487.99
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H15Cl3N2O2S/c1-12-10-18(28-23(30)21-20(26)15-4-2-3-5-19(15)31-21)16(11-17(12)25)22(29)27-14-8-6-13(24)7-9-14/h2-11H,1H3,(H,27,29)(H,28,30)
InChIKeyYHZVBOFYHUAIBQ-UHFFFAOYSA-N
XLogP7.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.81
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide (CID 18376627) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide is Cc1cc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YHZVBOFYHUAIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N2O2S/c1-12-10-18(28-23(30)21-20(26)15-4-2-3-5-19(15)31-21)16(11-17(12)25)22(29)27-14-8-6-13(24)7-9-14/h2-11H,1H3,(H,27,29)(H,28,30).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 489.81 g/mol, XLogP of 7.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-5-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).