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

C33H27Cl2N3O3S — CID 98368011

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

N-(2-benzoyl-4-chlorophenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (PubChem CID 98368011) has the molecular formula C33H27Cl2N3O3S and a molecular weight of 616.57 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-benzoyl-4-chlorophenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
• PubChem CID: 98368011
• Molecular Formula: C33H27Cl2N3O3S
• Molecular Weight: 616.57 g/mol
• Exact Mass: 615.12
• IUPAC Name: N-(2-benzoyl-4-chlorophenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-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)Nc1ccc(Cl)cc1C(=O)c1ccccc1)=C(C#N)[C@H]2c1ccc(Cl)cc1
• InChI: InChI=1S/C33H27Cl2N3O3S/c1-33(2)15-26-30(27(39)16-33)29(19-8-10-21(34)11-9-19)24(17-36)32(38-26)42-18-28(40)37-25-13-12-22(35)14-23(25)31(41)20-6-4-3-5-7-20/h3-14,29,38H,15-16,18H2,1-2H3,(H,37,40)/t29-/m1/s1
• InChIKey: MVZMLWBBQWSUBQ-GDLZYMKVSA-N
• XLogP: 7.66
• TPSA: 99.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.57
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (CID 98368011) is N-(2-benzoyl-4-chlorophenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-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)Nc1ccc(Cl)cc1C(=O)c1ccccc1)=C(C#N)[C@H]2c1ccc(Cl)cc1.

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

The InChIKey is MVZMLWBBQWSUBQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H27Cl2N3O3S/c1-33(2)15-26-30(27(39)16-33)29(19-8-10-21(34)11-9-19)24(17-36)32(38-26)42-18-28(40)37-25-13-12-22(35)14-23(25)31(41)20-6-4-3-5-7-20/h3-14,29,38H,15-16,18H2,1-2H3,(H,37,40)/t29-/m1/s1.

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

N-(2-benzoyl-4-chlorophenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide has a molecular weight of 616.57 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzoyl-4-chlorophenyl)-2-[[(4S)-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 98368011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).