2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H22N4OS2 — CID 112795344

About 2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 112795344) has the molecular formula C19H22N4OS2 and a molecular weight of 386.55 g/mol. Its IUPAC name is 2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 112795344
• Molecular Formula: C19H22N4OS2
• Molecular Weight: 386.55 g/mol
• Exact Mass: 386.12
• IUPAC Name: 2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCCn2ccnc2)nc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C19H22N4OS2/c1-3-7-23-18(24)16-14-5-4-13(2)11-15(14)26-17(16)21-19(23)25-10-9-22-8-6-20-12-22/h3,6,8,12-13H,1,4-5,7,9-11H2,2H3
• InChIKey: OGQGVKCOBPXMPP-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 52.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.55
LogP ≤ 5	3.76
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-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 112795344) is 2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-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-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCCn2ccnc2)nc2sc3c(c2c1=O)CCC(C)C3.

What is the InChIKey of 2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is OGQGVKCOBPXMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS2/c1-3-7-23-18(24)16-14-5-4-13(2)11-15(14)26-17(16)21-19(23)25-10-9-22-8-6-20-12-22/h3,6,8,12-13H,1,4-5,7,9-11H2,2H3.

What are the key properties of 2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 386.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-imidazol-1-ylethylsulfanyl)-7-methyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112795344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).