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

C30H30N6O5S2 — CID 23997656

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

2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 23997656) has the molecular formula C30H30N6O5S2 and a molecular weight of 618.74 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 23997656
• Molecular Formula: C30H30N6O5S2
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.17
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(OC)cc4OC)C4=C3CCCC4=O)s2)cc1
• InChI: InChI=1S/C30H30N6O5S2/c1-4-41-18-10-8-17(9-11-18)33-25(38)16-42-30-35-34-29(43-30)36-22-6-5-7-23(37)27(22)26(21(15-31)28(36)32)20-13-12-19(39-2)14-24(20)40-3/h8-14,26H,4-7,16,32H2,1-3H3,(H,33,38)
• InChIKey: MPLZAMFMOQWACA-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 152.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	4.99
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-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 23997656) is 2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(OC)cc4OC)C4=C3CCCC4=O)s2)cc1.

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

The InChIKey is MPLZAMFMOQWACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O5S2/c1-4-41-18-10-8-17(9-11-18)33-25(38)16-42-30-35-34-29(43-30)36-22-6-5-7-23(37)27(22)26(21(15-31)28(36)32)20-13-12-19(39-2)14-24(20)40-3/h8-14,26H,4-7,16,32H2,1-3H3,(H,33,38).

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

2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 618.74 g/mol, XLogP of 4.99, 10 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-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 23997656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).