2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

C28H23Cl3N6O2S2 — CID 23858191

About 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide

2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 23858191) has the molecular formula C28H23Cl3N6O2S2 and a molecular weight of 646.03 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
• PubChem CID: 23858191
• Molecular Formula: C28H23Cl3N6O2S2
• Molecular Weight: 646.03 g/mol
• Exact Mass: 644.04
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccccc3Cl)s1)C(N)=C(C#N)C2c1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H23Cl3N6O2S2/c1-28(2)10-19-24(20(38)11-28)22(23-16(30)7-5-8-17(23)31)14(12-32)25(33)37(19)26-35-36-27(41-26)40-13-21(39)34-18-9-4-3-6-15(18)29/h3-9,22H,10-11,13,33H2,1-2H3,(H,34,39)
• InChIKey: SKDFXTWZJJVWHR-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.03
LogP ≤ 5	7.17
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)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (CID 23858191) is 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccccc3Cl)s1)C(N)=C(C#N)C2c1c(Cl)cccc1Cl.

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

The InChIKey is SKDFXTWZJJVWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N6O2S2/c1-28(2)10-19-24(20(38)11-28)22(23-16(30)7-5-8-17(23)31)14(12-32)25(33)37(19)26-35-36-27(41-26)40-13-21(39)34-18-9-4-3-6-15(18)29/h3-9,22H,10-11,13,33H2,1-2H3,(H,34,39).

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

2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 646.03 g/mol, XLogP of 7.17, 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)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 23858191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).