2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol

C21H26N2O2S2 — CID 12005523

About 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol (PubChem CID 12005523) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol.

Molecular Properties

• Compound Name: 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol
• PubChem CID: 12005523
• Molecular Formula: C21H26N2O2S2
• Molecular Weight: 402.59 g/mol
• Exact Mass: 402.14
• IUPAC Name: 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol
• SMILES: CC(C)(C)C(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2.CCO
• InChI: InChI=1S/C19H20N2OS2.C2H6O/c1-19(2,3)16(22)11-24-18-13(10-20)17(15-8-5-9-23-15)12-6-4-7-14(12)21-18;1-2-3/h5,8-9H,4,6-7,11H2,1-3H3;3H,2H2,1H3
• InChIKey: UCGJVSWTDAZDCS-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 73.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.59
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol?

The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol (CID 12005523) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol.

What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol?

The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol is CC(C)(C)C(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2.CCO.

What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol?

The InChIKey is UCGJVSWTDAZDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS2.C2H6O/c1-19(2,3)16(22)11-24-18-13(10-20)17(15-8-5-9-23-15)12-6-4-7-14(12)21-18;1-2-3/h5,8-9H,4,6-7,11H2,1-3H3;3H,2H2,1H3.

What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol?

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol has a molecular weight of 402.59 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol is sourced from PubChem (CID 12005523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).