2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one

C24H25N3O3S2 — CID 2564737

About 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one

2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 2564737) has the molecular formula C24H25N3O3S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 2564737
• Molecular Formula: C24H25N3O3S2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.13
• IUPAC Name: 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3cc(C)n(C4CC4)c3C)nc2s1
• InChI: InChI=1S/C24H25N3O3S2/c1-4-18-11-20-22(32-18)25-24(26(23(20)29)12-17-6-5-9-30-17)31-13-21(28)19-10-14(2)27(15(19)3)16-7-8-16/h5-6,9-11,16H,4,7-8,12-13H2,1-3H3
• InChIKey: QILJNKKUVHPJLM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 70.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one (CID 2564737) is 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3cc(C)n(C4CC4)c3C)nc2s1.

What is the InChIKey of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is QILJNKKUVHPJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S2/c1-4-18-11-20-22(32-18)25-24(26(23(20)29)12-17-6-5-9-30-17)31-13-21(28)19-10-14(2)27(15(19)3)16-7-8-16/h5-6,9-11,16H,4,7-8,12-13H2,1-3H3.

What are the key properties of 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one?

2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 467.62 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-ethyl-3-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2564737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).