2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide

C27H21ClFN7O4S2 — CID 23914013

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

2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 23914013) has the molecular formula C27H21ClFN7O4S2 and a molecular weight of 626.10 g/mol. Its IUPAC name is 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
• PubChem CID: 23914013
• Molecular Formula: C27H21ClFN7O4S2
• Molecular Weight: 626.10 g/mol
• Exact Mass: 625.08
• IUPAC Name: 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4c(F)cccc4Cl)C4=C3CCCC4=O)s2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H21ClFN7O4S2/c1-13-8-9-14(10-19(13)36(39)40)32-21(38)12-41-27-34-33-26(42-27)35-18-6-3-7-20(37)24(18)22(15(11-30)25(35)31)23-16(28)4-2-5-17(23)29/h2,4-5,8-10,22H,3,6-7,12,31H2,1H3,(H,32,38)
• InChIKey: WMRILHPHKWGCHN-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 168.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.10
LogP ≤ 5	5.58
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-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide (CID 23914013) is 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4c(F)cccc4Cl)C4=C3CCCC4=O)s2)cc1[N+](=O)[O-].

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

The InChIKey is WMRILHPHKWGCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN7O4S2/c1-13-8-9-14(10-19(13)36(39)40)32-21(38)12-41-27-34-33-26(42-27)35-18-6-3-7-20(37)24(18)22(15(11-30)25(35)31)23-16(28)4-2-5-17(23)29/h2,4-5,8-10,22H,3,6-7,12,31H2,1H3,(H,32,38).

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

2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 626.10 g/mol, XLogP of 5.58, 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-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 23914013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).