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

C26H21N3O3S — CID 1416122

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

2-[[(4S)-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide (PubChem CID 1416122) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[[(4S)-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[(4S)-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide
• PubChem CID: 1416122
• Molecular Formula: C26H21N3O3S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.13
• IUPAC Name: 2-[[(4S)-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide
• SMILES: N#CC1=C(SCC(=O)Nc2ccc3ccccc3c2)NC2=C(C(=O)CCC2)[C@@H]1c1ccco1
• InChI: InChI=1S/C26H21N3O3S/c27-14-19-24(22-9-4-12-32-22)25-20(7-3-8-21(25)30)29-26(19)33-15-23(31)28-18-11-10-16-5-1-2-6-17(16)13-18/h1-2,4-6,9-13,24,29H,3,7-8,15H2,(H,28,31)/t24-/m0/s1
• InChIKey: AONSCKMLFXLLFS-DEOSSOPVSA-N
• XLogP: 5.23
• TPSA: 95.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(4S)-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide (CID 1416122) is 2-[[(4S)-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide.

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

The canonical SMILES for 2-[[(4S)-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide is N#CC1=C(SCC(=O)Nc2ccc3ccccc3c2)NC2=C(C(=O)CCC2)[C@@H]1c1ccco1.

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

The InChIKey is AONSCKMLFXLLFS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21N3O3S/c27-14-19-24(22-9-4-12-32-22)25-20(7-3-8-21(25)30)29-26(19)33-15-23(31)28-18-11-10-16-5-1-2-6-17(16)13-18/h1-2,4-6,9-13,24,29H,3,7-8,15H2,(H,28,31)/t24-/m0/s1.

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

2-[[(4S)-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide has a molecular weight of 455.54 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 1416122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).