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

C28H24Cl2N6O2S2 — CID 23913971

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

2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 23913971) has the molecular formula C28H24Cl2N6O2S2 and a molecular weight of 611.58 g/mol. Its IUPAC name is 2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 23913971
• Molecular Formula: C28H24Cl2N6O2S2
• Molecular Weight: 611.58 g/mol
• Exact Mass: 610.08
• IUPAC Name: 2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc(Cl)cc3)s1)C(N)=C(C#N)C2c1cccc(Cl)c1
• InChI: InChI=1S/C28H24Cl2N6O2S2/c1-28(2)11-20-24(21(37)12-28)23(15-4-3-5-17(30)10-15)19(13-31)25(32)36(20)26-34-35-27(40-26)39-14-22(38)33-18-8-6-16(29)7-9-18/h3-10,23H,11-12,14,32H2,1-2H3,(H,33,38)
• InChIKey: WMFQHWRZCIWUKE-UHFFFAOYSA-N
• XLogP: 6.52
• 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	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 23913971) is 2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc(Cl)cc3)s1)C(N)=C(C#N)C2c1cccc(Cl)c1.

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

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

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

2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 611.58 g/mol, XLogP of 6.52, 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-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 23913971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).