2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide

C27H24ClN7O5S2 — CID 23858148

About 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide

2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide (PubChem CID 23858148) has the molecular formula C27H24ClN7O5S2 and a molecular weight of 626.12 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
• PubChem CID: 23858148
• Molecular Formula: C27H24ClN7O5S2
• Molecular Weight: 626.12 g/mol
• Exact Mass: 625.10
• IUPAC Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
• SMILES: Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cc([N+](=O)[O-])ccc4Cl)s3)C3=C2C(=O)CC(C)(C)C3)o1
• InChI: InChI=1S/C27H24ClN7O5S2/c1-13-4-7-20(40-13)22-15(11-29)24(30)34(18-9-27(2,3)10-19(36)23(18)22)25-32-33-26(42-25)41-12-21(37)31-17-8-14(35(38)39)5-6-16(17)28/h4-8,22H,9-10,12,30H2,1-3H3,(H,31,37)
• InChIKey: NQQIOOKXUYWMDP-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 181.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.12
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide (CID 23858148) is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide?

The canonical SMILES for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide is Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cc([N+](=O)[O-])ccc4Cl)s3)C3=C2C(=O)CC(C)(C)C3)o1.

What is the InChIKey of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide?

The InChIKey is NQQIOOKXUYWMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O5S2/c1-13-4-7-20(40-13)22-15(11-29)24(30)34(18-9-27(2,3)10-19(36)23(18)22)25-32-33-26(42-25)41-12-21(37)31-17-8-14(35(38)39)5-6-16(17)28/h4-8,22H,9-10,12,30H2,1-3H3,(H,31,37).

What are the key properties of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide?

2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide has a molecular weight of 626.12 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide is sourced from PubChem (CID 23858148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).