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

C29H25N7O2S3 — CID 23742620

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

2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide (PubChem CID 23742620) has the molecular formula C29H25N7O2S3 and a molecular weight of 599.77 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 23742620
• Molecular Formula: C29H25N7O2S3
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.12
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
• SMILES: CCc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4nc5ccccc5s4)s3)C3=C2C(=O)CCC3)cc1
• InChI: InChI=1S/C29H25N7O2S3/c1-2-16-10-12-17(13-11-16)24-18(14-30)26(31)36(20-7-5-8-21(37)25(20)24)28-34-35-29(41-28)39-15-23(38)33-27-32-19-6-3-4-9-22(19)40-27/h3-4,6,9-13,24H,2,5,7-8,15,31H2,1H3,(H,32,33,38)
• InChIKey: JWHNLKFLGHIYJW-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 137.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	5.75
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-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide (CID 23742620) is 2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide is CCc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4nc5ccccc5s4)s3)C3=C2C(=O)CCC3)cc1.

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

The InChIKey is JWHNLKFLGHIYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O2S3/c1-2-16-10-12-17(13-11-16)24-18(14-30)26(31)36(20-7-5-8-21(37)25(20)24)28-34-35-29(41-28)39-15-23(38)33-27-32-19-6-3-4-9-22(19)40-27/h3-4,6,9-13,24H,2,5,7-8,15,31H2,1H3,(H,32,33,38).

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

2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide has a molecular weight of 599.77 g/mol, XLogP of 5.75, 7 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-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 23742620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).