2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

C23H21N3O2S2 — CID 3834388

About 2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 3834388) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 3834388
• Molecular Formula: C23H21N3O2S2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.11
• IUPAC Name: 2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C3=C(CCCC3=O)N2)c1
• InChI: InChI=1S/C23H21N3O2S2/c1-14-5-2-6-15(11-14)25-20(28)13-30-23-16(12-24)21(19-9-4-10-29-19)22-17(26-23)7-3-8-18(22)27/h2,4-6,9-11,21,26H,3,7-8,13H2,1H3,(H,25,28)
• InChIKey: ONZGACXNDKNUKC-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide (CID 3834388) is 2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSC2=C(C#N)C(c3cccs3)C3=C(CCCC3=O)N2)c1.

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

The InChIKey is ONZGACXNDKNUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-14-5-2-6-15(11-14)25-20(28)13-30-23-16(12-24)21(19-9-4-10-29-19)22-17(26-23)7-3-8-18(22)27/h2,4-6,9-11,21,26H,3,7-8,13H2,1H3,(H,25,28).

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

2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 435.57 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 3834388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).