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

C26H20BrClN6O2S2 — CID 23801042

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

2-[[5-[2-amino-4-(2-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 23801042) has the molecular formula C26H20BrClN6O2S2 and a molecular weight of 627.98 g/mol. Its IUPAC name is 2-[[5-[2-amino-4-(2-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-4-(2-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
• PubChem CID: 23801042
• Molecular Formula: C26H20BrClN6O2S2
• Molecular Weight: 627.98 g/mol
• Exact Mass: 626.00
• IUPAC Name: 2-[[5-[2-amino-4-(2-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
• SMILES: N#CC1=C(N)N(c2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)C2=C(C(=O)CCC2)C1c1ccccc1Br
• InChI: InChI=1S/C26H20BrClN6O2S2/c27-18-8-2-1-7-16(18)22-17(12-29)24(30)34(19-9-4-10-20(35)23(19)22)25-32-33-26(38-25)37-13-21(36)31-15-6-3-5-14(28)11-15/h1-3,5-8,11,22H,4,9-10,13,30H2,(H,31,36)
• InChIKey: ZYWMGODLWODJCT-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-(2-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-4-(2-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 23801042) is 2-[[5-[2-amino-4-(2-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-4-(2-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is N#CC1=C(N)N(c2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)C2=C(C(=O)CCC2)C1c1ccccc1Br.

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

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

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

2-[[5-[2-amino-4-(2-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)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-(2-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 23801042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).