3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide

C23H16Cl2N2O3S — CID 18377031

IUPAC3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H16Cl2N2O3S/c1-30-17-7-4-6-16(22(28)26-14-11-9-13(24)10-12-14)20(17)27-23(29)21-19(25)15-5-2-3-8-18(15)31-21/h2-12H,1H3,(H,26,28)(H,27,29)
InChIKeyFWOCSTHXTYVZQH-UHFFFAOYSA-N
MW471.37 g/mol
LogP6.72
Rot. Bonds5

About 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 18377031) has the molecular formula C23H16Cl2N2O3S and a molecular weight of 471.37 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide
PubChem CID18377031
Molecular FormulaC23H16Cl2N2O3S
Molecular Weight471.37 g/mol
Exact Mass470.03
IUPAC Name3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H16Cl2N2O3S/c1-30-17-7-4-6-16(22(28)26-14-11-9-13(24)10-12-14)20(17)27-23(29)21-19(25)15-5-2-3-8-18(15)31-21/h2-12H,1H3,(H,26,28)(H,27,29)
InChIKeyFWOCSTHXTYVZQH-UHFFFAOYSA-N
XLogP6.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide (CID 18377031) is 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide is COc1cccc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FWOCSTHXTYVZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O3S/c1-30-17-7-4-6-16(22(28)26-14-11-9-13(24)10-12-14)20(17)27-23(29)21-19(25)15-5-2-3-8-18(15)31-21/h2-12H,1H3,(H,26,28)(H,27,29).
What are the key properties of 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 471.37 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18377031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).