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

C30H27N7O3S2 — CID 23742618

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

2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide (PubChem CID 23742618) has the molecular formula C30H27N7O3S2 and a molecular weight of 597.73 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
• PubChem CID: 23742618
• Molecular Formula: C30H27N7O3S2
• Molecular Weight: 597.73 g/mol
• Exact Mass: 597.16
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
• SMILES: COc1cccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4C#N)s3)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C30H27N7O3S2/c1-30(2)12-22-26(23(38)13-30)25(17-8-6-9-19(11-17)40-3)20(15-32)27(33)37(22)28-35-36-29(42-28)41-16-24(39)34-21-10-5-4-7-18(21)14-31/h4-11,25H,12-13,16,33H2,1-3H3,(H,34,39)
• InChIKey: VBZLIRNKWVEXLN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 158.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.73
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide (CID 23742618) is 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide is COc1cccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4C#N)s3)C3=C2C(=O)CC(C)(C)C3)c1.

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

The InChIKey is VBZLIRNKWVEXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O3S2/c1-30(2)12-22-26(23(38)13-30)25(17-8-6-9-19(11-17)40-3)20(15-32)27(33)37(22)28-35-36-29(42-28)41-16-24(39)34-21-10-5-4-7-18(21)14-31/h4-11,25H,12-13,16,33H2,1-3H3,(H,34,39).

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

2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide has a molecular weight of 597.73 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide is sourced from PubChem (CID 23742618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).