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

C28H29N3O3S — CID 6960744

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

N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (PubChem CID 6960744) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
• PubChem CID: 6960744
• Molecular Formula: C28H29N3O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.19
• IUPAC Name: N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc([C@H]2C(C#N)=C(SCC(=O)NCc3ccccc3)N=C3CC(C)(C)CC(=O)C32)cc1
• InChI: InChI=1S/C28H29N3O3S/c1-28(2)13-22-26(23(32)14-28)25(19-9-11-20(34-3)12-10-19)21(15-29)27(31-22)35-17-24(33)30-16-18-7-5-4-6-8-18/h4-12,25-26H,13-14,16-17H2,1-3H3,(H,30,33)/t25-,26?/m0/s1
• InChIKey: XJCRIMGEMBUWGI-PMCHYTPCSA-N
• XLogP: 5.02
• TPSA: 91.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (CID 6960744) is N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is COc1ccc([C@H]2C(C#N)=C(SCC(=O)NCc3ccccc3)N=C3CC(C)(C)CC(=O)C32)cc1.

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

The InChIKey is XJCRIMGEMBUWGI-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-28(2)13-22-26(23(32)14-28)25(19-9-11-20(34-3)12-10-19)21(15-29)27(31-22)35-17-24(33)30-16-18-7-5-4-6-8-18/h4-12,25-26H,13-14,16-17H2,1-3H3,(H,30,33)/t25-,26?/m0/s1.

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

N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide has a molecular weight of 487.63 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6960744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).