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

C26H23ClN6O2S3 — CID 23800942

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

2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 23800942) has the molecular formula C26H23ClN6O2S3 and a molecular weight of 583.16 g/mol. Its IUPAC name is 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
• PubChem CID: 23800942
• Molecular Formula: C26H23ClN6O2S3
• Molecular Weight: 583.16 g/mol
• Exact Mass: 582.07
• IUPAC Name: 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3cccc(Cl)c3)s1)C(N)=C(C#N)C2c1cccs1
• InChI: InChI=1S/C26H23ClN6O2S3/c1-26(2)10-17-22(18(34)11-26)21(19-7-4-8-36-19)16(12-28)23(29)33(17)24-31-32-25(38-24)37-13-20(35)30-15-6-3-5-14(27)9-15/h3-9,21H,10-11,13,29H2,1-2H3,(H,30,35)
• InChIKey: PRWCUKNSTUQKPZ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.16
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 23800942) is 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3cccc(Cl)c3)s1)C(N)=C(C#N)C2c1cccs1.

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

The InChIKey is PRWCUKNSTUQKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2S3/c1-26(2)10-17-22(18(34)11-26)21(19-7-4-8-36-19)16(12-28)23(29)33(17)24-31-32-25(38-24)37-13-20(35)30-15-6-3-5-14(27)9-15/h3-9,21H,10-11,13,29H2,1-2H3,(H,30,35).

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

2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 583.16 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 23800942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).