5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C13H10N2O2S2 — CID 764734

IUPAC5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C13H10N2O2S2/c1-2-5-15-12(16)10-8(9-4-3-6-17-9)7-19-11(10)14-13(15)18/h2-4,6-7H,1,5H2,(H,14,18)
InChIKeyPCHZXOFZULITOI-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.57
Rot. Bonds3

About 5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 764734) has the molecular formula C13H10N2O2S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID764734
Molecular FormulaC13H10N2O2S2
Molecular Weight290.37 g/mol
Exact Mass290.02
IUPAC Name5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C13H10N2O2S2/c1-2-5-15-12(16)10-8(9-4-3-6-17-9)7-19-11(10)14-13(15)18/h2-4,6-7H,1,5H2,(H,14,18)
InChIKeyPCHZXOFZULITOI-UHFFFAOYSA-N
XLogP3.57
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2119359
7-Benzyl-2-(2-furyl)-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 4441191
3-(furan-2-ylmethyl)-6,6-dimethyl-2-thioxo-2,3,5,6-tetrahydro-1H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 659463
Ethyl 2-{[(4-ethyl-1-piperazinyl)acetyl]amino}-4-(5-methyl-2-furyl)-3-thiophenecarboxylate
CID 1186215
Ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 1251205
N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2089750
5-(Furan-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2386969
3-allyl-2-mercapto-5-(5-methylfuran-2-yl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 4077805
3-(2-furylmethyl)-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 2081076
2-(furan-2-yl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one
CID 660001
3-allyl-5-(2-furyl)-2-{[2-(4-morpholinyl)-2-oxoethyl]thio}thieno[2,3-d]pyrimidin-4(3H)-one
CID 1281397
N-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2089751

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 764734) is 5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is C=CCn1c(=S)[nH]c2scc(-c3ccco3)c2c1=O.
What is the InChIKey of 5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PCHZXOFZULITOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S2/c1-2-5-15-12(16)10-8(9-4-3-6-17-9)7-19-11(10)14-13(15)18/h2-4,6-7H,1,5H2,(H,14,18).
What are the key properties of 5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 290.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 764734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).