5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C16H16N2O2S2 — CID 4658043

IUPAC5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(-c3ccc(O)cc3C)c(=O)c12
InChIInChI=1S/C16H16N2O2S2/c1-4-11-9(3)22-14-13(11)15(20)18(16(21)17-14)12-6-5-10(19)7-8(12)2/h5-7,19H,4H2,1-3H3,(H,17,21)
InChIKeySQMXURMJCJFVOU-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.99
Rot. Bonds2

About 5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4658043) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4658043
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(-c3ccc(O)cc3C)c(=O)c12
InChIInChI=1S/C16H16N2O2S2/c1-4-11-9(3)22-14-13(11)15(20)18(16(21)17-14)12-6-5-10(19)7-8(12)2/h5-7,19H,4H2,1-3H3,(H,17,21)
InChIKeySQMXURMJCJFVOU-UHFFFAOYSA-N
XLogP3.99
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
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 5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 4658043) is 5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2[nH]c(=S)n(-c3ccc(O)cc3C)c(=O)c12.
What is the InChIKey of 5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SQMXURMJCJFVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-4-11-9(3)22-14-13(11)15(20)18(16(21)17-14)12-6-5-10(19)7-8(12)2/h5-7,19H,4H2,1-3H3,(H,17,21).
What are the key properties of 5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 332.45 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(4-hydroxy-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4658043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).