2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C29H28N6O4S2 — CID 23997587

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

2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 23997587) has the molecular formula C29H28N6O4S2 and a molecular weight of 588.72 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• PubChem CID: 23997587
• Molecular Formula: C29H28N6O4S2
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.16
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• SMILES: COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4C)s3)C3=C2C(=O)CCC3)cc1OC
• InChI: InChI=1S/C29H28N6O4S2/c1-16-7-4-5-8-19(16)32-24(37)15-40-29-34-33-28(41-29)35-20-9-6-10-21(36)26(20)25(18(14-30)27(35)31)17-11-12-22(38-2)23(13-17)39-3/h4-5,7-8,11-13,25H,6,9-10,15,31H2,1-3H3,(H,32,37)
• InChIKey: BGEUBPBHLCICHD-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 143.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	4.90
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-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 23997587) is 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4C)s3)C3=C2C(=O)CCC3)cc1OC.

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

The InChIKey is BGEUBPBHLCICHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4S2/c1-16-7-4-5-8-19(16)32-24(37)15-40-29-34-33-28(41-29)35-20-9-6-10-21(36)26(20)25(18(14-30)27(35)31)17-11-12-22(38-2)23(13-17)39-3/h4-5,7-8,11-13,25H,6,9-10,15,31H2,1-3H3,(H,32,37).

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

2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 588.72 g/mol, XLogP of 4.90, 8 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-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 23997587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).