6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C25H22N6OS2 — CID 112784274

About 6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 112784274) has the molecular formula C25H22N6OS2 and a molecular weight of 486.63 g/mol. Its IUPAC name is 6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 112784274
• Molecular Formula: C25H22N6OS2
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.13
• IUPAC Name: 6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)nnc1-c1ccncc1
• InChI: InChI=1S/C25H22N6OS2/c1-4-13-31-22(18-9-11-26-12-10-18)29-30-25(31)33-14-19-27-23(32)21-20(16(3)34-24(21)28-19)17-7-5-15(2)6-8-17/h4-12H,1,13-14H2,2-3H3,(H,27,28,32)
• InChIKey: WXMIJYDJOLHWSV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 112784274) is 6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)nnc1-c1ccncc1.

What is the InChIKey of 6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is WXMIJYDJOLHWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS2/c1-4-13-31-22(18-9-11-26-12-10-18)29-30-25(31)33-14-19-27-23(32)21-20(16(3)34-24(21)28-19)17-7-5-15(2)6-8-17/h4-12H,1,13-14H2,2-3H3,(H,27,28,32).

What are the key properties of 6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 486.63 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112784274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).