2-[[5-[2-amino-3-cyano-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide

C28H25BrN6O3S2 — CID 23858175

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

2-[[5-[2-amino-3-cyano-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide (PubChem CID 23858175) has the molecular formula C28H25BrN6O3S2 and a molecular weight of 637.59 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
• PubChem CID: 23858175
• Molecular Formula: C28H25BrN6O3S2
• Molecular Weight: 637.59 g/mol
• Exact Mass: 636.06
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
• SMILES: COc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3ccc(C)cc3Br)s2)C2=C1C(=O)CCC2
• InChI: InChI=1S/C28H25BrN6O3S2/c1-15-10-11-19(18(29)12-15)32-23(37)14-39-28-34-33-27(40-28)35-20-7-5-8-21(36)25(20)24(17(13-30)26(35)31)16-6-3-4-9-22(16)38-2/h3-4,6,9-12,24H,5,7-8,14,31H2,1-2H3,(H,32,37)
• InChIKey: WEPJFBPBYSLVJB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 134.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide (CID 23858175) is 2-[[5-[2-amino-3-cyano-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide is COc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3ccc(C)cc3Br)s2)C2=C1C(=O)CCC2.

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

The InChIKey is WEPJFBPBYSLVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN6O3S2/c1-15-10-11-19(18(29)12-15)32-23(37)14-39-28-34-33-27(40-28)35-20-7-5-8-21(36)25(20)24(17(13-30)26(35)31)16-6-3-4-9-22(16)38-2/h3-4,6,9-12,24H,5,7-8,14,31H2,1-2H3,(H,32,37).

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

2-[[5-[2-amino-3-cyano-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide has a molecular weight of 637.59 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide is sourced from PubChem (CID 23858175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).