6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H27N3O2S3 — CID 55385396

About 6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55385396) has the molecular formula C22H27N3O2S3 and a molecular weight of 461.68 g/mol. Its IUPAC name is 6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 55385396
• Molecular Formula: C22H27N3O2S3
• Molecular Weight: 461.68 g/mol
• Exact Mass: 461.13
• IUPAC Name: 6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CCC(C)Cc1c(C)sc2nc(SCC(=O)N3CCCC3c3cccs3)[nH]c(=O)c12
• InChI: InChI=1S/C22H27N3O2S3/c1-4-13(2)11-15-14(3)30-21-19(15)20(27)23-22(24-21)29-12-18(26)25-9-5-7-16(25)17-8-6-10-28-17/h6,8,10,13,16H,4-5,7,9,11-12H2,1-3H3,(H,23,24,27)
• InChIKey: DCHPCYMWKGZAHQ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 55385396) is 6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is CCC(C)Cc1c(C)sc2nc(SCC(=O)N3CCCC3c3cccs3)[nH]c(=O)c12.

What is the InChIKey of 6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is DCHPCYMWKGZAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S3/c1-4-13(2)11-15-14(3)30-21-19(15)20(27)23-22(24-21)29-12-18(26)25-9-5-7-16(25)17-8-6-10-28-17/h6,8,10,13,16H,4-5,7,9,11-12H2,1-3H3,(H,23,24,27).

What are the key properties of 6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?

6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 461.68 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55385396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).