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

C28H24Cl2N6O2S2 — CID 23913970

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

2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 23913970) has the molecular formula C28H24Cl2N6O2S2 and a molecular weight of 611.58 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 23913970
• Molecular Formula: C28H24Cl2N6O2S2
• Molecular Weight: 611.58 g/mol
• Exact Mass: 610.08
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
• SMILES: Cc1cccc(C)c1NC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3ccc(Cl)c(Cl)c3)C3=C2CCCC3=O)s1
• InChI: InChI=1S/C28H24Cl2N6O2S2/c1-14-5-3-6-15(2)25(14)33-22(38)13-39-28-35-34-27(40-28)36-20-7-4-8-21(37)24(20)23(17(12-31)26(36)32)16-9-10-18(29)19(30)11-16/h3,5-6,9-11,23H,4,7-8,13,32H2,1-2H3,(H,33,38)
• InChIKey: ILMRAWVMECAFPN-UHFFFAOYSA-N
• XLogP: 6.50
• 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	611.58
LogP ≤ 5	6.50
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-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 23913970) is 2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3ccc(Cl)c(Cl)c3)C3=C2CCCC3=O)s1.

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

The InChIKey is ILMRAWVMECAFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N6O2S2/c1-14-5-3-6-15(2)25(14)33-22(38)13-39-28-35-34-27(40-28)36-20-7-4-8-21(37)24(20)23(17(12-31)26(36)32)16-9-10-18(29)19(30)11-16/h3,5-6,9-11,23H,4,7-8,13,32H2,1-2H3,(H,33,38).

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

2-[[5-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 611.58 g/mol, XLogP of 6.50, 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-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 23913970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).