1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one

C31H29FN4O5S — CID 145445188

About 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one (PubChem CID 145445188) has the molecular formula C31H29FN4O5S and a molecular weight of 588.66 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
• PubChem CID: 145445188
• Molecular Formula: C31H29FN4O5S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.18
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
• SMILES: C=C/C=C(\C=C)C(CCSc1nc(C)cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)n1)OCc1cnco1
• InChI: InChI=1S/C31H29FN4O5S/c1-4-6-22(5-2)27(38-17-24-14-33-18-39-24)9-10-42-31-34-20(3)11-26(35-31)23-13-25(32)30(37)36(16-23)15-21-7-8-28-29(12-21)41-19-40-28/h4-8,11-14,16,18,27H,1-2,9-10,15,17,19H2,3H3/b22-6+
• InChIKey: LBDRZNXJGGTVSM-GEVRCRHISA-N
• XLogP: 5.88
• TPSA: 101.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one (CID 145445188) is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one is C=C/C=C(\C=C)C(CCSc1nc(C)cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)n1)OCc1cnco1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?

The InChIKey is LBDRZNXJGGTVSM-GEVRCRHISA-N. The full InChI is InChI=1S/C31H29FN4O5S/c1-4-6-22(5-2)27(38-17-24-14-33-18-39-24)9-10-42-31-34-20(3)11-26(35-31)23-13-25(32)30(37)36(16-23)15-21-7-8-28-29(12-21)41-19-40-28/h4-8,11-14,16,18,27H,1-2,9-10,15,17,19H2,3H3/b22-6+.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one has a molecular weight of 588.66 g/mol, XLogP of 5.88, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one is sourced from PubChem (CID 145445188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).