2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H29N3O2S2 — CID 5123750

About 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 5123750) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 5123750
• Molecular Formula: C24H29N3O2S2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.17
• IUPAC Name: 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(=O)c2cc(C)n(CCC)c2C)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C24H29N3O2S2/c1-5-11-26-15(3)13-18(16(26)4)19(28)14-30-24-25-22-21(23(29)27(24)12-6-2)17-9-7-8-10-20(17)31-22/h6,13H,2,5,7-12,14H2,1,3-4H3
• InChIKey: VIIDKRRFMOVVED-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 56.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 5123750) is 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2cc(C)n(CCC)c2C)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is VIIDKRRFMOVVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-5-11-26-15(3)13-18(16(26)4)19(28)14-30-24-25-22-21(23(29)27(24)12-6-2)17-9-7-8-10-20(17)31-22/h6,13H,2,5,7-12,14H2,1,3-4H3.

What are the key properties of 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 455.65 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5123750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).