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

C30H30N6O5S2 — CID 23969865

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

2-[[5-[2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 23969865) has the molecular formula C30H30N6O5S2 and a molecular weight of 618.74 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-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-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• PubChem CID: 23969865
• Molecular Formula: C30H30N6O5S2
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.17
• IUPAC Name: 2-[[5-[2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4C)s3)C3=C2C(=O)CCC3)cc(OC)c1OC
• InChI: InChI=1S/C30H30N6O5S2/c1-16-8-5-6-9-19(16)33-24(38)15-42-30-35-34-29(43-30)36-20-10-7-11-21(37)26(20)25(18(14-31)28(36)32)17-12-22(39-2)27(41-4)23(13-17)40-3/h5-6,8-9,12-13,25H,7,10-11,15,32H2,1-4H3,(H,33,38)
• InChIKey: SKFYFFADRGBICR-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 152.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	4.91
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-(3,4,5-trimethoxyphenyl)-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-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 23969865) is 2-[[5-[2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-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-5-oxo-4-(3,4,5-trimethoxyphenyl)-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-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is COc1cc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4C)s3)C3=C2C(=O)CCC3)cc(OC)c1OC.

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

The InChIKey is SKFYFFADRGBICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O5S2/c1-16-8-5-6-9-19(16)33-24(38)15-42-30-35-34-29(43-30)36-20-10-7-11-21(37)26(20)25(18(14-31)28(36)32)17-12-22(39-2)27(41-4)23(13-17)40-3/h5-6,8-9,12-13,25H,7,10-11,15,32H2,1-4H3,(H,33,38).

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

2-[[5-[2-amino-3-cyano-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 618.74 g/mol, XLogP of 4.91, 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-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 23969865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).