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

C25H22FN3O3S — CID 51518831

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

2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 51518831) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 51518831
• Molecular Formula: C25H22FN3O3S
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.14
• IUPAC Name: 2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3F)C3=C(CCCC3=O)N2)c1
• InChI: InChI=1S/C25H22FN3O3S/c1-32-16-7-4-6-15(12-16)28-22(31)14-33-25-18(13-27)23(17-8-2-3-9-19(17)26)24-20(29-25)10-5-11-21(24)30/h2-4,6-9,12,23,29H,5,10-11,14H2,1H3,(H,28,31)/t23-/m1/s1
• InChIKey: CEGZWGQYZXDWGV-HSZRJFAPSA-N
• XLogP: 4.64
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 51518831) is 2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3F)C3=C(CCCC3=O)N2)c1.

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

The InChIKey is CEGZWGQYZXDWGV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-32-16-7-4-6-15(12-16)28-22(31)14-33-25-18(13-27)23(17-8-2-3-9-19(17)26)24-20(29-25)10-5-11-21(24)30/h2-4,6-9,12,23,29H,5,10-11,14H2,1H3,(H,28,31)/t23-/m1/s1.

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

2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 463.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 51518831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).