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-nitrophenyl)acetamide

C26H20BrN7O4S2 — CID 23801062

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-nitrophenyl)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-nitrophenyl)acetamide (PubChem CID 23801062) has the molecular formula C26H20BrN7O4S2 and a molecular weight of 638.53 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-nitrophenyl)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-nitrophenyl)acetamide
• PubChem CID: 23801062
• Molecular Formula: C26H20BrN7O4S2
• Molecular Weight: 638.53 g/mol
• Exact Mass: 637.02
• 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-nitrophenyl)acetamide
• SMILES: N#CC1=C(N)N(c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)s2)C2=C(C(=O)CCC2)C1c1ccccc1Br
• InChI: InChI=1S/C26H20BrN7O4S2/c27-18-8-2-1-7-16(18)22-17(12-28)24(29)33(19-9-4-10-20(35)23(19)22)25-31-32-26(40-25)39-13-21(36)30-14-5-3-6-15(11-14)34(37)38/h1-3,5-8,11,22H,4,9-10,13,29H2,(H,30,36)
• InChIKey: AAFZMUVOIKKTER-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 168.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.53
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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-nitrophenyl)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-nitrophenyl)acetamide (CID 23801062) 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-nitrophenyl)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-nitrophenyl)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-nitrophenyl)acetamide is N#CC1=C(N)N(c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])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-nitrophenyl)acetamide?

The InChIKey is AAFZMUVOIKKTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN7O4S2/c27-18-8-2-1-7-16(18)22-17(12-28)24(29)33(19-9-4-10-20(35)23(19)22)25-31-32-26(40-25)39-13-21(36)30-14-5-3-6-15(11-14)34(37)38/h1-3,5-8,11,22H,4,9-10,13,29H2,(H,30,36).

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-nitrophenyl)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-nitrophenyl)acetamide has a molecular weight of 638.53 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-nitrophenyl)acetamide is sourced from PubChem (CID 23801062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).