3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide

C26H21ClN2O4S — CID 1459171

About 3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 1459171) has the molecular formula C26H21ClN2O4S and a molecular weight of 492.98 g/mol. Its IUPAC name is 3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 1459171
• Molecular Formula: C26H21ClN2O4S
• Molecular Weight: 492.98 g/mol
• Exact Mass: 492.09
• IUPAC Name: 3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3sc4ccccc4c3Cl)cc2c1
• InChI: InChI=1S/C26H21ClN2O4S/c1-2-32-18-9-10-21-16(13-18)12-17(25(30)28-21)14-29(15-19-6-5-11-33-19)26(31)24-23(27)20-7-3-4-8-22(20)34-24/h3-13H,2,14-15H2,1H3,(H,28,30)
• InChIKey: KPIJOJIIOIULDA-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 75.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.98
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 1459171) is 3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3sc4ccccc4c3Cl)cc2c1.

What is the InChIKey of 3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide?

The InChIKey is KPIJOJIIOIULDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4S/c1-2-32-18-9-10-21-16(13-18)12-17(25(30)28-21)14-29(15-19-6-5-11-33-19)26(31)24-23(27)20-7-3-4-8-22(20)34-24/h3-13H,2,14-15H2,1H3,(H,28,30).

What are the key properties of 3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide?

3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 492.98 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1459171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).