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

C30H29ClN6O2S2 — CID 23771780

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

2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 23771780) has the molecular formula C30H29ClN6O2S2 and a molecular weight of 605.19 g/mol. Its IUPAC name is 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 23771780
• Molecular Formula: C30H29ClN6O2S2
• Molecular Weight: 605.19 g/mol
• Exact Mass: 604.15
• IUPAC Name: 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccccc4Cl)C4=C3CC(C)(C)CC4=O)s2)c1C
• InChI: InChI=1S/C30H29ClN6O2S2/c1-16-8-7-11-21(17(16)2)34-24(39)15-40-29-36-35-28(41-29)37-22-12-30(3,4)13-23(38)26(22)25(19(14-32)27(37)33)18-9-5-6-10-20(18)31/h5-11,25H,12-13,15,33H2,1-4H3,(H,34,39)
• InChIKey: SHAJKPHBYXDWHR-UHFFFAOYSA-N
• XLogP: 6.48
• 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	605.19
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 23771780) is 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccccc4Cl)C4=C3CC(C)(C)CC4=O)s2)c1C.

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

The InChIKey is SHAJKPHBYXDWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O2S2/c1-16-8-7-11-21(17(16)2)34-24(39)15-40-29-36-35-28(41-29)37-22-12-30(3,4)13-23(38)26(22)25(19(14-32)27(37)33)18-9-5-6-10-20(18)31/h5-11,25H,12-13,15,33H2,1-4H3,(H,34,39).

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

2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 605.19 g/mol, XLogP of 6.48, 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-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 23771780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).