2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C29H27BrN6O2S2 — CID 23829841

About 2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 23829841) has the molecular formula C29H27BrN6O2S2 and a molecular weight of 635.61 g/mol. Its IUPAC name is 2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 23829841
• Molecular Formula: C29H27BrN6O2S2
• Molecular Weight: 635.61 g/mol
• Exact Mass: 634.08
• IUPAC Name: 2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(Br)cc4)C4=C3CC(C)(C)CC4=O)s2)c1
• InChI: InChI=1S/C29H27BrN6O2S2/c1-16-5-4-6-19(11-16)33-23(38)15-39-28-35-34-27(40-28)36-21-12-29(2,3)13-22(37)25(21)24(20(14-31)26(36)32)17-7-9-18(30)10-8-17/h4-11,24H,12-13,15,32H2,1-3H3,(H,33,38)
• InChIKey: FIWRSBBKDOTUFX-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.61
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 23829841) is 2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(Br)cc4)C4=C3CC(C)(C)CC4=O)s2)c1.

What is the InChIKey of 2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The InChIKey is FIWRSBBKDOTUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN6O2S2/c1-16-5-4-6-19(11-16)33-23(38)15-39-28-35-34-27(40-28)36-21-12-29(2,3)13-22(37)25(21)24(20(14-31)26(36)32)17-7-9-18(30)10-8-17/h4-11,24H,12-13,15,32H2,1-3H3,(H,33,38).

What are the key properties of 2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 635.61 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 23829841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).