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

C29H25FN6O2S2 — CID 23997546

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

2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (PubChem CID 23997546) has the molecular formula C29H25FN6O2S2 and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
• PubChem CID: 23997546
• Molecular Formula: C29H25FN6O2S2
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.15
• IUPAC Name: 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
• SMILES: Cc1ccc(F)cc1NC(=O)CSc1nnc(N2C(N)=C(C#N)C(/C=C/c3ccccc3)C3=C2CCCC3=O)s1
• InChI: InChI=1S/C29H25FN6O2S2/c1-17-10-12-19(30)14-22(17)33-25(38)16-39-29-35-34-28(40-29)36-23-8-5-9-24(37)26(23)20(21(15-31)27(36)32)13-11-18-6-3-2-4-7-18/h2-4,6-7,10-14,20H,5,8-9,16,32H2,1H3,(H,33,38)/b13-11+
• InChIKey: XTFZJHMHOKTHBC-ACCUITESSA-N
• XLogP: 5.57
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (CID 23997546) is 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide is Cc1ccc(F)cc1NC(=O)CSc1nnc(N2C(N)=C(C#N)C(/C=C/c3ccccc3)C3=C2CCCC3=O)s1.

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

The InChIKey is XTFZJHMHOKTHBC-ACCUITESSA-N. The full InChI is InChI=1S/C29H25FN6O2S2/c1-17-10-12-19(30)14-22(17)33-25(38)16-39-29-35-34-28(40-29)36-23-8-5-9-24(37)26(23)20(21(15-31)27(36)32)13-11-18-6-3-2-4-7-18/h2-4,6-7,10-14,20H,5,8-9,16,32H2,1H3,(H,33,38)/b13-11+.

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

2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide has a molecular weight of 572.69 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 23997546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).