6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C15H14N2O2S2 — CID 3299554

IUPAC6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(-c3ccc(OC)cc3)c(=S)[nH]c2s1
InChIInChI=1S/C15H14N2O2S2/c1-3-11-8-12-13(21-11)16-15(20)17(14(12)18)9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H,16,20)
InChIKeyWRFIXICJYWZMOL-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.68
Rot. Bonds3

About 6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3299554) has the molecular formula C15H14N2O2S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3299554
Molecular FormulaC15H14N2O2S2
Molecular Weight318.42 g/mol
Exact Mass318.05
IUPAC Name6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(-c3ccc(OC)cc3)c(=S)[nH]c2s1
InChIInChI=1S/C15H14N2O2S2/c1-3-11-8-12-13(21-11)16-15(20)17(14(12)18)9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H,16,20)
InChIKeyWRFIXICJYWZMOL-UHFFFAOYSA-N
XLogP3.68
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 3299554) is 6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(-c3ccc(OC)cc3)c(=S)[nH]c2s1.
What is the InChIKey of 6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WRFIXICJYWZMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S2/c1-3-11-8-12-13(21-11)16-15(20)17(14(12)18)9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H,16,20).
What are the key properties of 6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 318.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3299554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).