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-(2,6-dimethylphenyl)acetamide

C30H30N6O4S2 — CID 23913948

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-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)acetamide (PubChem CID 23913948) has the molecular formula C30H30N6O4S2 and a molecular weight of 602.74 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-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)acetamide
• PubChem CID: 23913948
• Molecular Formula: C30H30N6O4S2
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.18
• 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-(2,6-dimethylphenyl)acetamide
• SMILES: COc1ccc(OC)c(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4c(C)cccc4C)s3)C3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C30H30N6O4S2/c1-16-7-5-8-17(2)27(16)33-24(38)15-41-30-35-34-29(42-30)36-21-9-6-10-22(37)26(21)25(20(14-31)28(36)32)19-13-18(39-3)11-12-23(19)40-4/h5,7-8,11-13,25H,6,9-10,15,32H2,1-4H3,(H,33,38)
• InChIKey: LRVBCIYYDOFVSR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 143.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	5.21
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-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)acetamide (CID 23913948) 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-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)acetamide is COc1ccc(OC)c(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4c(C)cccc4C)s3)C3=C2C(=O)CCC3)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-(2,6-dimethylphenyl)acetamide?

The InChIKey is LRVBCIYYDOFVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4S2/c1-16-7-5-8-17(2)27(16)33-24(38)15-41-30-35-34-29(42-30)36-21-9-6-10-22(37)26(21)25(20(14-31)28(36)32)19-13-18(39-3)11-12-23(19)40-4/h5,7-8,11-13,25H,6,9-10,15,32H2,1-4H3,(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-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)acetamide has a molecular weight of 602.74 g/mol, XLogP of 5.21, 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-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 23913948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).