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

C32H32N6O4S2 — CID 23771838

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

2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 23771838) has the molecular formula C32H32N6O4S2 and a molecular weight of 628.78 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 23771838
• Molecular Formula: C32H32N6O4S2
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.19
• IUPAC Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(/C=C/c4ccccc4)C4=C3CC(C)(C)CC4=O)s2)cc1OC
• InChI: InChI=1S/C32H32N6O4S2/c1-32(2)15-23-28(24(39)16-32)21(12-10-19-8-6-5-7-9-19)22(17-33)29(34)38(23)30-36-37-31(44-30)43-18-27(40)35-20-11-13-25(41-3)26(14-20)42-4/h5-14,21H,15-16,18,34H2,1-4H3,(H,35,40)/b12-10+
• InChIKey: PJLYZDVQFDSOSQ-ZRDIBKRKSA-N
• XLogP: 5.77
• TPSA: 143.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 23771838) is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(/C=C/c4ccccc4)C4=C3CC(C)(C)CC4=O)s2)cc1OC.

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

The InChIKey is PJLYZDVQFDSOSQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C32H32N6O4S2/c1-32(2)15-23-28(24(39)16-32)21(12-10-19-8-6-5-7-9-19)22(17-33)29(34)38(23)30-36-37-31(44-30)43-18-27(40)35-20-11-13-25(41-3)26(14-20)42-4/h5-14,21H,15-16,18,34H2,1-4H3,(H,35,40)/b12-10+.

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

2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 628.78 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 23771838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).