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

C30H29FN6O2S2 — CID 23829751

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

2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (PubChem CID 23829751) has the molecular formula C30H29FN6O2S2 and a molecular weight of 588.73 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
• PubChem CID: 23829751
• Molecular Formula: C30H29FN6O2S2
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.18
• IUPAC Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
• SMILES: Cc1ccc(F)cc1NC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3ccccc3C)C3=C2CC(C)(C)CC3=O)s1
• InChI: InChI=1S/C30H29FN6O2S2/c1-16-7-5-6-8-19(16)25-20(14-32)27(33)37(22-12-30(3,4)13-23(38)26(22)25)28-35-36-29(41-28)40-15-24(39)34-21-11-18(31)10-9-17(21)2/h5-11,25H,12-13,15,33H2,1-4H3,(H,34,39)
• InChIKey: GMYVTWBOYFGNDZ-UHFFFAOYSA-N
• XLogP: 5.97
• 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	588.73
LogP ≤ 5	5.97
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-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (CID 23829751) is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide is Cc1ccc(F)cc1NC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3ccccc3C)C3=C2CC(C)(C)CC3=O)s1.

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

The InChIKey is GMYVTWBOYFGNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O2S2/c1-16-7-5-6-8-19(16)25-20(14-32)27(33)37(22-12-30(3,4)13-23(38)26(22)25)28-35-36-29(41-28)40-15-24(39)34-21-11-18(31)10-9-17(21)2/h5-11,25H,12-13,15,33H2,1-4H3,(H,34,39).

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

2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide has a molecular weight of 588.73 g/mol, XLogP of 5.97, 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-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 23829751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).