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-(3,4-dimethylphenyl)acetamide

C28H28N6O2S3 — CID 23829730

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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide (PubChem CID 23829730) has the molecular formula C28H28N6O2S3 and a molecular weight of 576.77 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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide
• PubChem CID: 23829730
• Molecular Formula: C28H28N6O2S3
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.14
• 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-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccs4)C4=C3CC(C)(C)CC4=O)s2)cc1C
• InChI: InChI=1S/C28H28N6O2S3/c1-15-7-8-17(10-16(15)2)31-22(36)14-38-27-33-32-26(39-27)34-19-11-28(3,4)12-20(35)24(19)23(18(13-29)25(34)30)21-6-5-9-37-21/h5-10,23H,11-12,14,30H2,1-4H3,(H,31,36)
• InChIKey: RWKNUUYMSIQAQG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	5.89
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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide (CID 23829730) 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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccs4)C4=C3CC(C)(C)CC4=O)s2)cc1C.

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-(3,4-dimethylphenyl)acetamide?

The InChIKey is RWKNUUYMSIQAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S3/c1-15-7-8-17(10-16(15)2)31-22(36)14-38-27-33-32-26(39-27)34-19-11-28(3,4)12-20(35)24(19)23(18(13-29)25(34)30)21-6-5-9-37-21/h5-10,23H,11-12,14,30H2,1-4H3,(H,31,36).

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-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)acetamide has a molecular weight of 576.77 g/mol, XLogP of 5.89, 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 23829730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).