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-(2,6-dichlorophenyl)acetamide

C28H23Cl2FN6O2S2 — CID 23858155

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-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)acetamide (PubChem CID 23858155) has the molecular formula C28H23Cl2FN6O2S2 and a molecular weight of 629.57 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-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)acetamide
• PubChem CID: 23858155
• Molecular Formula: C28H23Cl2FN6O2S2
• Molecular Weight: 629.57 g/mol
• Exact Mass: 628.07
• 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-(2,6-dichlorophenyl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3c(Cl)cccc3Cl)s1)C(N)=C(C#N)C2c1ccc(F)cc1
• InChI: InChI=1S/C28H23Cl2FN6O2S2/c1-28(2)10-19-23(20(38)11-28)22(14-6-8-15(31)9-7-14)16(12-32)25(33)37(19)26-35-36-27(41-26)40-13-21(39)34-24-17(29)4-3-5-18(24)30/h3-9,22H,10-11,13,33H2,1-2H3,(H,34,39)
• InChIKey: HZGSSTXZTYYKOB-UHFFFAOYSA-N
• XLogP: 6.66
• 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	629.57
LogP ≤ 5	6.66
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-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)acetamide (CID 23858155) 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-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)acetamide is CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3c(Cl)cccc3Cl)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-(2,6-dichlorophenyl)acetamide?

The InChIKey is HZGSSTXZTYYKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2FN6O2S2/c1-28(2)10-19-23(20(38)11-28)22(14-6-8-15(31)9-7-14)16(12-32)25(33)37(19)26-35-36-27(41-26)40-13-21(39)34-24-17(29)4-3-5-18(24)30/h3-9,22H,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-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)acetamide has a molecular weight of 629.57 g/mol, XLogP of 6.66, 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-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 23858155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).