5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one

C21H18N2O2S2 — CID 78213556

IUPAC5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCN1C(=O)C2C(c3ccc(Oc4ccccc4)cc3)=CSC2NC1=S
InChIInChI=1S/C21H18N2O2S2/c1-2-12-23-20(24)18-17(13-27-19(18)22-21(23)26)14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h2-11,13,18-19H,1,12H2,(H,22,26)
InChIKeyZMCLXZMTYSICDL-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.41
Rot. Bonds5

About 5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one

5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 78213556) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID78213556
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCN1C(=O)C2C(c3ccc(Oc4ccccc4)cc3)=CSC2NC1=S
InChIInChI=1S/C21H18N2O2S2/c1-2-12-23-20(24)18-17(13-27-19(18)22-21(23)26)14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h2-11,13,18-19H,1,12H2,(H,22,26)
InChIKeyZMCLXZMTYSICDL-UHFFFAOYSA-N
XLogP4.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one (CID 78213556) is 5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one is C=CCN1C(=O)C2C(c3ccc(Oc4ccccc4)cc3)=CSC2NC1=S.
What is the InChIKey of 5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZMCLXZMTYSICDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-2-12-23-20(24)18-17(13-27-19(18)22-21(23)26)14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h2-11,13,18-19H,1,12H2,(H,22,26).
What are the key properties of 5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one?
5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 394.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-4a,7a-dihydro-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 78213556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).