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

C29H27BrN6O2S2 — CID 23914034

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

2-[[5-[2-amino-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide (PubChem CID 23914034) has the molecular formula C29H27BrN6O2S2 and a molecular weight of 635.61 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
• PubChem CID: 23914034
• Molecular Formula: C29H27BrN6O2S2
• Molecular Weight: 635.61 g/mol
• Exact Mass: 634.08
• IUPAC Name: 2-[[5-[2-amino-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
• SMILES: CC(C)c1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cccc(Br)c4)s3)C3=C2C(=O)CCC3)cc1
• InChI: InChI=1S/C29H27BrN6O2S2/c1-16(2)17-9-11-18(12-10-17)25-21(14-31)27(32)36(22-7-4-8-23(37)26(22)25)28-34-35-29(40-28)39-15-24(38)33-20-6-3-5-19(30)13-20/h3,5-6,9-13,16,25H,4,7-8,15,32H2,1-2H3,(H,33,38)
• InChIKey: UATHUPQICGVSGS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.61
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide (CID 23914034) is 2-[[5-[2-amino-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide is CC(C)c1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cccc(Br)c4)s3)C3=C2C(=O)CCC3)cc1.

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

The InChIKey is UATHUPQICGVSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN6O2S2/c1-16(2)17-9-11-18(12-10-17)25-21(14-31)27(32)36(22-7-4-8-23(37)26(22)25)28-34-35-29(40-28)39-15-24(38)33-20-6-3-5-19(30)13-20/h3,5-6,9-13,16,25H,4,7-8,15,32H2,1-2H3,(H,33,38).

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

2-[[5-[2-amino-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide has a molecular weight of 635.61 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 23914034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).