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

C28H25ClN6O4S2 — CID 23829799

About 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-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-4-(2-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 23829799) has the molecular formula C28H25ClN6O4S2 and a molecular weight of 609.13 g/mol. Its IUPAC name is 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-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-4-(2-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 23829799
• Molecular Formula: C28H25ClN6O4S2
• Molecular Weight: 609.13 g/mol
• Exact Mass: 608.11
• IUPAC Name: 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-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(c4ccccc4Cl)C4=C3CCCC4=O)s2)c1
• InChI: InChI=1S/C28H25ClN6O4S2/c1-38-15-10-11-22(39-2)19(12-15)32-23(37)14-40-28-34-33-27(41-28)35-20-8-5-9-21(36)25(20)24(17(13-30)26(35)31)16-6-3-4-7-18(16)29/h3-4,6-7,10-12,24H,5,8-9,14,31H2,1-2H3,(H,32,37)
• InChIKey: HIVSBHCVCWCYIY-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 143.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.13
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-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-4-(2-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (CID 23829799) is 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-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-4-(2-chlorophenyl)-3-cyano-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-4-(2-chlorophenyl)-3-cyano-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(c4ccccc4Cl)C4=C3CCCC4=O)s2)c1.

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

The InChIKey is HIVSBHCVCWCYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O4S2/c1-38-15-10-11-22(39-2)19(12-15)32-23(37)14-40-28-34-33-27(41-28)35-20-8-5-9-21(36)25(20)24(17(13-30)26(35)31)16-6-3-4-7-18(16)29/h3-4,6-7,10-12,24H,5,8-9,14,31H2,1-2H3,(H,32,37).

What are the key properties of 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-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-4-(2-chlorophenyl)-3-cyano-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 609.13 g/mol, XLogP of 5.24, 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-4-(2-chlorophenyl)-3-cyano-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 23829799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).