N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide

C25H25N3O3S — CID 51500465

About N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide

N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (PubChem CID 51500465) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
• PubChem CID: 51500465
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)NCc1ccccc1)=C(C#N)[C@H]2c1ccco1
• InChI: InChI=1S/C25H25N3O3S/c1-25(2)11-18-23(19(29)12-25)22(20-9-6-10-31-20)17(13-26)24(28-18)32-15-21(30)27-14-16-7-4-3-5-8-16/h3-10,22,28H,11-12,14-15H2,1-2H3,(H,27,30)/t22-/m0/s1
• InChIKey: CKCJCBYTQJDLJC-QFIPXVFZSA-N
• XLogP: 4.39
• TPSA: 95.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (CID 51500465) is N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)NCc1ccccc1)=C(C#N)[C@H]2c1ccco1.

What is the InChIKey of N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?

The InChIKey is CKCJCBYTQJDLJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-25(2)11-18-23(19(29)12-25)22(20-9-6-10-31-20)17(13-26)24(28-18)32-15-21(30)27-14-16-7-4-3-5-8-16/h3-10,22,28H,11-12,14-15H2,1-2H3,(H,27,30)/t22-/m0/s1.

What are the key properties of N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide?

N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[(4S)-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 51500465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).