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

C16H14N2O2S2 — CID 727644

IUPAC5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2scc(-c3ccc(OC)cc3)c2c1=O
InChIInChI=1S/C16H14N2O2S2/c1-3-8-18-15(19)13-12(9-22-14(13)17-16(18)21)10-4-6-11(20-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,17,21)
InChIKeyUHWZIWBLIDSJDF-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.98
Rot. Bonds4

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

5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 727644) has the molecular formula C16H14N2O2S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID727644
Molecular FormulaC16H14N2O2S2
Molecular Weight330.43 g/mol
Exact Mass330.05
IUPAC Name5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2scc(-c3ccc(OC)cc3)c2c1=O
InChIInChI=1S/C16H14N2O2S2/c1-3-8-18-15(19)13-12(9-22-14(13)17-16(18)21)10-4-6-11(20-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,17,21)
InChIKeyUHWZIWBLIDSJDF-UHFFFAOYSA-N
XLogP3.98
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.98
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

5-(furan-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 764734
3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
CID 1414561
5-(4-methoxyphenyl)-3-methyl-1-prop-2-enylthieno[2,3-d]pyrimidine-2,4-dione
CID 39333147
3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2435368
N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 1278673
6-methyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 23259582
6-hydroxy-5-[[3-(4-methoxyphenyl)pyrazol-4-ylidene]methyl]-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 136612092
methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
N,N-dimethylformamide;13-prop-2-enyl-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
CID 44654791
ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2241142
2-[4-(4-methylphenoxy)butylsulfanyl]-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914188
5-(4-methoxyphenyl)-3-methyl-1-(2-methylprop-2-enyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 39350609

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 727644) is 5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is C=CCn1c(=S)[nH]c2scc(-c3ccc(OC)cc3)c2c1=O.
What is the InChIKey of 5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UHWZIWBLIDSJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S2/c1-3-8-18-15(19)13-12(9-22-14(13)17-16(18)21)10-4-6-11(20-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,17,21).
What are the key properties of 5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 330.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 727644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).