6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one

C20H22N4OS2 — CID 102594299

About 6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one

6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 102594299) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 102594299
• Molecular Formula: C20H22N4OS2
• Molecular Weight: 398.56 g/mol
• Exact Mass: 398.12
• IUPAC Name: 6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
• SMILES: CC1=C(c2ccccc2)C2C(=O)N(CCCn3cnc(C)c3)C(=S)NC2S1
• InChI: InChI=1S/C20H22N4OS2/c1-13-11-23(12-21-13)9-6-10-24-19(25)17-16(15-7-4-3-5-8-15)14(2)27-18(17)22-20(24)26/h3-5,7-8,11-12,17-18H,6,9-10H2,1-2H3,(H,22,26)
• InChIKey: JPXRCSSUDBBAET-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.56
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (CID 102594299) is 6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one is CC1=C(c2ccccc2)C2C(=O)N(CCCn3cnc(C)c3)C(=S)NC2S1.

What is the InChIKey of 6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is JPXRCSSUDBBAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-13-11-23(12-21-13)9-6-10-24-19(25)17-16(15-7-4-3-5-8-15)14(2)27-18(17)22-20(24)26/h3-5,7-8,11-12,17-18H,6,9-10H2,1-2H3,(H,22,26).

What are the key properties of 6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?

6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.56 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-3-[3-(4-methylimidazol-1-yl)propyl]-5-phenyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 102594299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).