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

C30H30N6O6S2 — CID 23858169

About 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-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-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 23858169) has the molecular formula C30H30N6O6S2 and a molecular weight of 634.74 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-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-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 23858169
• Molecular Formula: C30H30N6O6S2
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.17
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-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(c4cc(OC)ccc4OC)C4=C3CCCC4=O)s2)c1
• InChI: InChI=1S/C30H30N6O6S2/c1-39-16-8-10-23(41-3)18(12-16)26-19(14-31)28(32)36(21-6-5-7-22(37)27(21)26)29-34-35-30(44-29)43-15-25(38)33-20-13-17(40-2)9-11-24(20)42-4/h8-13,26H,5-7,15,32H2,1-4H3,(H,33,38)
• InChIKey: JXEDWJCFDDRTSM-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 161.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-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-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (CID 23858169) is 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-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-4-(2,5-dimethoxyphenyl)-5-oxo-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-4-(2,5-dimethoxyphenyl)-5-oxo-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(c4cc(OC)ccc4OC)C4=C3CCCC4=O)s2)c1.

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

The InChIKey is JXEDWJCFDDRTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O6S2/c1-39-16-8-10-23(41-3)18(12-16)26-19(14-31)28(32)36(21-6-5-7-22(37)27(21)26)29-34-35-30(44-29)43-15-25(38)33-20-13-17(40-2)9-11-24(20)42-4/h8-13,26H,5-7,15,32H2,1-4H3,(H,33,38).

What are the key properties of 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-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-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 634.74 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 23858169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).