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

C31H32N6O3S2 — CID 23885850

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

2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 23885850) has the molecular formula C31H32N6O3S2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 23885850
• Molecular Formula: C31H32N6O3S2
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.20
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccc(OC)c4)C4=C3CC(C)(C)CC4=O)s2)cc1
• InChI: InChI=1S/C31H32N6O3S2/c1-5-18-9-11-20(12-10-18)34-25(39)17-41-30-36-35-29(42-30)37-23-14-31(2,3)15-24(38)27(23)26(22(16-32)28(37)33)19-7-6-8-21(13-19)40-4/h6-13,26H,5,14-15,17,33H2,1-4H3,(H,34,39)
• InChIKey: NCAYBTVTPLOCQH-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 134.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	5.78
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-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 23885850) is 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccc(OC)c4)C4=C3CC(C)(C)CC4=O)s2)cc1.

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

The InChIKey is NCAYBTVTPLOCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S2/c1-5-18-9-11-20(12-10-18)34-25(39)17-41-30-36-35-29(42-30)37-23-14-31(2,3)15-24(38)27(23)26(22(16-32)28(37)33)19-7-6-8-21(13-19)40-4/h6-13,26H,5,14-15,17,33H2,1-4H3,(H,34,39).

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

2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 600.77 g/mol, XLogP of 5.78, 8 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-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 23885850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).