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

C26H20BrClN6O2S2 — CID 23885911

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

2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide (PubChem CID 23885911) has the molecular formula C26H20BrClN6O2S2 and a molecular weight of 627.98 g/mol. Its IUPAC name is 2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-5-oxo-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-4-(3-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
• PubChem CID: 23885911
• Molecular Formula: C26H20BrClN6O2S2
• Molecular Weight: 627.98 g/mol
• Exact Mass: 626.00
• IUPAC Name: 2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
• SMILES: N#CC1=C(N)N(c2nnc(SCC(=O)Nc3cccc(Br)c3)s2)C2=C(C(=O)CCC2)C1c1cccc(Cl)c1
• InChI: InChI=1S/C26H20BrClN6O2S2/c27-15-5-2-7-17(11-15)31-21(36)13-37-26-33-32-25(38-26)34-19-8-3-9-20(35)23(19)22(18(12-29)24(34)30)14-4-1-6-16(28)10-14/h1-2,4-7,10-11,22H,3,8-9,13,30H2,(H,31,36)
• InChIKey: FTVUBHZJPNJVED-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.98
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-5-oxo-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-4-(3-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide (CID 23885911) is 2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-5-oxo-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-4-(3-chlorophenyl)-3-cyano-5-oxo-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-4-(3-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide is N#CC1=C(N)N(c2nnc(SCC(=O)Nc3cccc(Br)c3)s2)C2=C(C(=O)CCC2)C1c1cccc(Cl)c1.

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

The InChIKey is FTVUBHZJPNJVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClN6O2S2/c27-15-5-2-7-17(11-15)31-21(36)13-37-26-33-32-25(38-26)34-19-8-3-9-20(35)23(19)22(18(12-29)24(34)30)14-4-1-6-16(28)10-14/h1-2,4-7,10-11,22H,3,8-9,13,30H2,(H,31,36).

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

2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide has a molecular weight of 627.98 g/mol, XLogP of 5.99, 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-(3-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 23885911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).