2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

C24H25N5OS2 — CID 3969836

About 2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (PubChem CID 3969836) has the molecular formula C24H25N5OS2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
• PubChem CID: 3969836
• Molecular Formula: C24H25N5OS2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.15
• IUPAC Name: 2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
• SMILES: CC(C)(C)C1CCc2nc(SCC(=O)Nc3ncccn3)c(C#N)c(-c3cccs3)c2C1
• InChI: InChI=1S/C24H25N5OS2/c1-24(2,3)15-7-8-18-16(12-15)21(19-6-4-11-31-19)17(13-25)22(28-18)32-14-20(30)29-23-26-9-5-10-27-23/h4-6,9-11,15H,7-8,12,14H2,1-3H3,(H,26,27,29,30)
• InChIKey: JFBPHDXILOYSNA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?

The IUPAC name of 2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (CID 3969836) is 2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.

What is the SMILES notation for 2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?

The canonical SMILES for 2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is CC(C)(C)C1CCc2nc(SCC(=O)Nc3ncccn3)c(C#N)c(-c3cccs3)c2C1.

What is the InChIKey of 2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?

The InChIKey is JFBPHDXILOYSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS2/c1-24(2,3)15-7-8-18-16(12-15)21(19-6-4-11-31-19)17(13-25)22(28-18)32-14-20(30)29-23-26-9-5-10-27-23/h4-6,9-11,15H,7-8,12,14H2,1-3H3,(H,26,27,29,30).

What are the key properties of 2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?

2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide has a molecular weight of 463.63 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-tert-butyl-3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 3969836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).