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

C23H16Cl2N2O2S — CID 10411684

IUPAC3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H16Cl2N2O2S/c1-13-6-11-18(17(12-13)22(28)26-15-9-7-14(24)8-10-15)27-23(29)21-20(25)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,26,28)(H,27,29)
InChIKeyCEOMZCJNXHJBMK-UHFFFAOYSA-N
MW455.37 g/mol
LogP7.02
Rot. Bonds4

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

3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 10411684) has the molecular formula C23H16Cl2N2O2S and a molecular weight of 455.37 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID10411684
Molecular FormulaC23H16Cl2N2O2S
Molecular Weight455.37 g/mol
Exact Mass454.03
IUPAC Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H16Cl2N2O2S/c1-13-6-11-18(17(12-13)22(28)26-15-9-7-14(24)8-10-15)27-23(29)21-20(25)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,26,28)(H,27,29)
InChIKeyCEOMZCJNXHJBMK-UHFFFAOYSA-N
XLogP7.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.37
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide (CID 10411684) is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CEOMZCJNXHJBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O2S/c1-13-6-11-18(17(12-13)22(28)26-15-9-7-14(24)8-10-15)27-23(29)21-20(25)16-4-2-3-5-19(16)30-21/h2-12H,1H3,(H,26,28)(H,27,29).
What are the key properties of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 455.37 g/mol, XLogP of 7.02, 4 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-chlorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10411684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).