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

C30H30N6O2S2 — CID 23941848

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

2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 23941848) has the molecular formula C30H30N6O2S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 23941848
• Molecular Formula: C30H30N6O2S2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.19
• IUPAC Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cccc(C)c4)s3)C3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C30H30N6O2S2/c1-17-8-10-19(11-9-17)25-21(15-31)27(32)36(22-13-30(3,4)14-23(37)26(22)25)28-34-35-29(40-28)39-16-24(38)33-20-7-5-6-18(2)12-20/h5-12,25H,13-14,16,32H2,1-4H3,(H,33,38)
• InChIKey: INCODJOSOULJLK-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	5.83
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-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 23941848) is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cccc(C)c4)s3)C3=C2C(=O)CC(C)(C)C3)cc1.

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

The InChIKey is INCODJOSOULJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2S2/c1-17-8-10-19(11-9-17)25-21(15-31)27(32)36(22-13-30(3,4)14-23(37)26(22)25)28-34-35-29(40-28)39-16-24(38)33-20-7-5-6-18(2)12-20/h5-12,25H,13-14,16,32H2,1-4H3,(H,33,38).

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

2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 570.74 g/mol, XLogP of 5.83, 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-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 23941848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).