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

C23H26BrN3O2S — CID 15305082

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

N-(4-bromophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-4-propan-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide (PubChem CID 15305082) has the molecular formula C23H26BrN3O2S and a molecular weight of 488.45 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-4-propan-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-4-propan-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
• PubChem CID: 15305082
• Molecular Formula: C23H26BrN3O2S
• Molecular Weight: 488.45 g/mol
• Exact Mass: 487.09
• IUPAC Name: N-(4-bromophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-4-propan-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
• SMILES: CC(C)C1C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)NC2=C1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C23H26BrN3O2S/c1-13(2)20-16(11-25)22(27-17-9-23(3,4)10-18(28)21(17)20)30-12-19(29)26-15-7-5-14(24)6-8-15/h5-8,13,20,27H,9-10,12H2,1-4H3,(H,26,29)
• InChIKey: PYGJNHLANDNDRA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-bromophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-4-propan-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide (CID 15305082) is N-(4-bromophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-4-propan-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-4-propan-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide is CC(C)C1C(C#N)=C(SCC(=O)Nc2ccc(Br)cc2)NC2=C1C(=O)CC(C)(C)C2.

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

The InChIKey is PYGJNHLANDNDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2S/c1-13(2)20-16(11-25)22(27-17-9-23(3,4)10-18(28)21(17)20)30-12-19(29)26-15-7-5-14(24)6-8-15/h5-8,13,20,27H,9-10,12H2,1-4H3,(H,26,29).

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

N-(4-bromophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-4-propan-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide has a molecular weight of 488.45 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-4-propan-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 15305082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).