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

C28H23F3N6O2S2 — CID 23800975

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

2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 23800975) has the molecular formula C28H23F3N6O2S2 and a molecular weight of 596.66 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
• PubChem CID: 23800975
• Molecular Formula: C28H23F3N6O2S2
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.13
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc(F)cc3F)s1)C(N)=C(C#N)C2c1ccc(F)cc1
• InChI: InChI=1S/C28H23F3N6O2S2/c1-28(2)10-20-24(21(38)11-28)23(14-3-5-15(29)6-4-14)17(12-32)25(33)37(20)26-35-36-27(41-26)40-13-22(39)34-19-8-7-16(30)9-18(19)31/h3-9,23H,10-11,13,33H2,1-2H3,(H,34,39)
• InChIKey: GVUCGZCODHHDBC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (CID 23800975) is 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc(F)cc3F)s1)C(N)=C(C#N)C2c1ccc(F)cc1.

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

The InChIKey is GVUCGZCODHHDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2S2/c1-28(2)10-20-24(21(38)11-28)23(14-3-5-15(29)6-4-14)17(12-32)25(33)37(20)26-35-36-27(41-26)40-13-22(39)34-19-8-7-16(30)9-18(19)31/h3-9,23H,10-11,13,33H2,1-2H3,(H,34,39).

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

2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 596.66 g/mol, XLogP of 5.63, 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-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 23800975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).