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

C27H26BrN3O3S — CID 98221080

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

N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (PubChem CID 98221080) has the molecular formula C27H26BrN3O3S and a molecular weight of 552.49 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
• PubChem CID: 98221080
• Molecular Formula: C27H26BrN3O3S
• Molecular Weight: 552.49 g/mol
• Exact Mass: 551.09
• IUPAC Name: N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3)NC3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C27H26BrN3O3S/c1-27(2)12-21-25(22(32)13-27)24(16-4-10-19(34-3)11-5-16)20(14-29)26(31-21)35-15-23(33)30-18-8-6-17(28)7-9-18/h4-11,24,31H,12-13,15H2,1-3H3,(H,30,33)/t24-/m1/s1
• InChIKey: MFALNDZTVILKCR-XMMPIXPASA-N
• XLogP: 5.89
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide (CID 98221080) is N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is COc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3ccc(Br)cc3)NC3=C2C(=O)CC(C)(C)C3)cc1.

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

The InChIKey is MFALNDZTVILKCR-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26BrN3O3S/c1-27(2)12-21-25(22(32)13-27)24(16-4-10-19(34-3)11-5-16)20(14-29)26(31-21)35-15-23(33)30-18-8-6-17(28)7-9-18/h4-11,24,31H,12-13,15H2,1-3H3,(H,30,33)/t24-/m1/s1.

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

N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide has a molecular weight of 552.49 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 98221080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).