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

C27H21Cl2FN6O2S2 — CID 23941964

About 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-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-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (PubChem CID 23941964) has the molecular formula C27H21Cl2FN6O2S2 and a molecular weight of 615.54 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-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-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
• PubChem CID: 23941964
• Molecular Formula: C27H21Cl2FN6O2S2
• Molecular Weight: 615.54 g/mol
• Exact Mass: 614.05
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-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(c3c(Cl)cccc3Cl)C3=C2CCCC3=O)s1
• InChI: InChI=1S/C27H21Cl2FN6O2S2/c1-13-8-9-14(30)10-18(13)33-21(38)12-39-27-35-34-26(40-27)36-19-6-3-7-20(37)24(19)22(15(11-31)25(36)32)23-16(28)4-2-5-17(23)29/h2,4-5,8-10,22H,3,6-7,12,32H2,1H3,(H,33,38)
• InChIKey: QFFSNNPZQYCPRS-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.54
LogP ≤ 5	6.33
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-4-(2,6-dichlorophenyl)-5-oxo-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-4-(2,6-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (CID 23941964) is 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-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-4-(2,6-dichlorophenyl)-5-oxo-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-4-(2,6-dichlorophenyl)-5-oxo-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(c3c(Cl)cccc3Cl)C3=C2CCCC3=O)s1.

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

The InChIKey is QFFSNNPZQYCPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN6O2S2/c1-13-8-9-14(30)10-18(13)33-21(38)12-39-27-35-34-26(40-27)36-19-6-3-7-20(37)24(19)22(15(11-31)25(36)32)23-16(28)4-2-5-17(23)29/h2,4-5,8-10,22H,3,6-7,12,32H2,1H3,(H,33,38).

What are the key properties of 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-5-oxo-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-4-(2,6-dichlorophenyl)-5-oxo-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 615.54 g/mol, XLogP of 6.33, 6 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-4-(2,6-dichlorophenyl)-5-oxo-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 23941964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).