2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide

C26H27N3O3S2 — CID 2941948

About 2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide

2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 2941948) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 2941948
• Molecular Formula: C26H27N3O3S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.15
• IUPAC Name: 2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C3=C(CC(C)(C)CC3=O)N2)cc1
• InChI: InChI=1S/C26H27N3O3S2/c1-4-32-17-9-7-16(8-10-17)28-22(31)15-34-25-18(14-27)23(21-6-5-11-33-21)24-19(29-25)12-26(2,3)13-20(24)30/h5-11,23,29H,4,12-13,15H2,1-3H3,(H,28,31)
• InChIKey: BAYQWVBKEYTVKO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 2941948) is 2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C3=C(CC(C)(C)CC3=O)N2)cc1.

What is the InChIKey of 2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is BAYQWVBKEYTVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-4-32-17-9-7-16(8-10-17)28-22(31)15-34-25-18(14-27)23(21-6-5-11-33-21)24-19(29-25)12-26(2,3)13-20(24)30/h5-11,23,29H,4,12-13,15H2,1-3H3,(H,28,31).

What are the key properties of 2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?

2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 493.65 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 2941948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).