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

C30H28N6O4S2 — CID 23742622

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

2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 23742622) has the molecular formula C30H28N6O4S2 and a molecular weight of 600.73 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 23742622
• Molecular Formula: C30H28N6O4S2
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.16
• IUPAC Name: 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(/C=C/c4ccccc4)C4=C3CCCC4=O)s2)c1
• InChI: InChI=1S/C30H28N6O4S2/c1-39-19-12-14-25(40-2)22(15-19)33-26(38)17-41-30-35-34-29(42-30)36-23-9-6-10-24(37)27(23)20(21(16-31)28(36)32)13-11-18-7-4-3-5-8-18/h3-5,7-8,11-15,20H,6,9-10,17,32H2,1-2H3,(H,33,38)/b13-11+
• InChIKey: JUCFXRWOHYULDO-ACCUITESSA-N
• XLogP: 5.14
• TPSA: 143.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	5.14
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-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (CID 23742622) is 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(/C=C/c4ccccc4)C4=C3CCCC4=O)s2)c1.

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

The InChIKey is JUCFXRWOHYULDO-ACCUITESSA-N. The full InChI is InChI=1S/C30H28N6O4S2/c1-39-19-12-14-25(40-2)22(15-19)33-26(38)17-41-30-35-34-29(42-30)36-23-9-6-10-24(37)27(23)20(21(16-31)28(36)32)13-11-18-7-4-3-5-8-18/h3-5,7-8,11-15,20H,6,9-10,17,32H2,1-2H3,(H,33,38)/b13-11+.

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

2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 600.73 g/mol, XLogP of 5.14, 9 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-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 23742622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).