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

C31H32N6O5S2 — CID 23829836

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

2-[[5-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 23829836) has the molecular formula C31H32N6O5S2 and a molecular weight of 632.77 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 23829836
• Molecular Formula: C31H32N6O5S2
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.19
• IUPAC Name: 2-[[5-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cccc(C)c4C)s3)C3=C2C(=O)CCC3)c(OC)c1OC
• InChI: InChI=1S/C31H32N6O5S2/c1-16-8-6-9-20(17(16)2)34-24(39)15-43-31-36-35-30(44-31)37-21-10-7-11-22(38)26(21)25(19(14-32)29(37)33)18-12-13-23(40-3)28(42-5)27(18)41-4/h6,8-9,12-13,25H,7,10-11,15,33H2,1-5H3,(H,34,39)
• InChIKey: RXXYDPCWGBAROF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 152.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 23829836) is 2-[[5-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4cccc(C)c4C)s3)C3=C2C(=O)CCC3)c(OC)c1OC.

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

The InChIKey is RXXYDPCWGBAROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5S2/c1-16-8-6-9-20(17(16)2)34-24(39)15-43-31-36-35-30(44-31)37-21-10-7-11-22(38)26(21)25(19(14-32)29(37)33)18-12-13-23(40-3)28(42-5)27(18)41-4/h6,8-9,12-13,25H,7,10-11,15,33H2,1-5H3,(H,34,39).

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

2-[[5-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 632.77 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 23829836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).