2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C21H16N2O4S2 — CID 1288186

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2ccc3c(c2)OCO3)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C21H16N2O4S2/c1-2-7-23-20(24)18-14(15-4-3-8-25-15)11-28-19(18)22-21(23)29-10-13-5-6-16-17(9-13)27-12-26-16/h2-6,8-9,11H,1,7,10,12H2
InChIKeyOCKZFOSIMJBLQD-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.93
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1288186) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID1288186
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2ccc3c(c2)OCO3)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C21H16N2O4S2/c1-2-7-23-20(24)18-14(15-4-3-8-25-15)11-28-19(18)22-21(23)29-10-13-5-6-16-17(9-13)27-12-26-16/h2-6,8-9,11H,1,7,10,12H2
InChIKeyOCKZFOSIMJBLQD-UHFFFAOYSA-N
XLogP4.93
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 1288186) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2ccc3c(c2)OCO3)nc2scc(-c3ccco3)c2c1=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OCKZFOSIMJBLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-2-7-23-20(24)18-14(15-4-3-8-25-15)11-28-19(18)22-21(23)29-10-13-5-6-16-17(9-13)27-12-26-16/h2-6,8-9,11H,1,7,10,12H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 424.50 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1288186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).