N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C25H20FN3O4S2 — CID 982618

About N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 982618) has the molecular formula C25H20FN3O4S2 and a molecular weight of 509.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 982618
• Molecular Formula: C25H20FN3O4S2
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.09
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccc(F)cc3)c2c1=O
• InChI: InChI=1S/C25H20FN3O4S2/c1-2-9-29-24(31)22-18(16-4-6-17(26)7-5-16)12-34-23(22)28-25(29)35-13-21(30)27-11-15-3-8-19-20(10-15)33-14-32-19/h2-8,10,12H,1,9,11,13-14H2,(H,27,30)
• InChIKey: FAXBMAQCAMCSRL-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	4.59
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 N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 982618) is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3ccc(F)cc3)c2c1=O.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The InChIKey is FAXBMAQCAMCSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4S2/c1-2-9-29-24(31)22-18(16-4-6-17(26)7-5-16)12-34-23(22)28-25(29)35-13-21(30)27-11-15-3-8-19-20(10-15)33-14-32-19/h2-8,10,12H,1,9,11,13-14H2,(H,27,30).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 509.58 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 982618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).