3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide

C27H19Cl2FN2O3S — CID 3194130

About 3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 3194130) has the molecular formula C27H19Cl2FN2O3S and a molecular weight of 541.43 g/mol. Its IUPAC name is 3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 3194130
• Molecular Formula: C27H19Cl2FN2O3S
• Molecular Weight: 541.43 g/mol
• Exact Mass: 540.05
• IUPAC Name: 3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc2cc(CN(Cc3ccccc3Cl)C(=O)c3sc4cc(F)ccc4c3Cl)c(=O)[nH]c2c1
• InChI: InChI=1S/C27H19Cl2FN2O3S/c1-35-19-8-6-15-10-17(26(33)31-22(15)12-19)14-32(13-16-4-2-3-5-21(16)28)27(34)25-24(29)20-9-7-18(30)11-23(20)36-25/h2-12H,13-14H2,1H3,(H,31,33)
• InChIKey: HJOMQWCPJXDBCU-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 3194130) is 3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc2cc(CN(Cc3ccccc3Cl)C(=O)c3sc4cc(F)ccc4c3Cl)c(=O)[nH]c2c1.

What is the InChIKey of 3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is HJOMQWCPJXDBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2FN2O3S/c1-35-19-8-6-15-10-17(26(33)31-22(15)12-19)14-32(13-16-4-2-3-5-21(16)28)27(34)25-24(29)20-9-7-18(30)11-23(20)36-25/h2-12H,13-14H2,1H3,(H,31,33).

What are the key properties of 3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 541.43 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2-chlorophenyl)methyl]-6-fluoro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3194130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).