2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C22H18FN3O3S — CID 4272161

About 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 4272161) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 4272161
• Molecular Formula: C22H18FN3O3S
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.11
• IUPAC Name: 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• SMILES: N#CC1=C(SCC(=O)Nc2ccc(F)cc2)NC2=C(C(=O)CCC2)C1c1ccco1
• InChI: InChI=1S/C22H18FN3O3S/c23-13-6-8-14(9-7-13)25-19(28)12-30-22-15(11-24)20(18-5-2-10-29-18)21-16(26-22)3-1-4-17(21)27/h2,5-10,20,26H,1,3-4,12H2,(H,25,28)
• InChIKey: WUCRABBQCZIWLL-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 95.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 4272161) is 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is N#CC1=C(SCC(=O)Nc2ccc(F)cc2)NC2=C(C(=O)CCC2)C1c1ccco1.

What is the InChIKey of 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The InChIKey is WUCRABBQCZIWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-13-6-8-14(9-7-13)25-19(28)12-30-22-15(11-24)20(18-5-2-10-29-18)21-16(26-22)3-1-4-17(21)27/h2,5-10,20,26H,1,3-4,12H2,(H,25,28).

What are the key properties of 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 423.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4272161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).