3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C18H20N2O2S2 — CID 17255603

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(-c3cc(C(C)(C)C)ccc3O)c(=O)c2c1C
InChIInChI=1S/C18H20N2O2S2/c1-9-10(2)24-15-14(9)16(22)20(17(23)19-15)12-8-11(18(3,4)5)6-7-13(12)21/h6-8,21H,1-5H3,(H,19,23)
InChIKeyLABBYKBXKIUGIO-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.73
Rot. Bonds1

About 3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 17255603) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID17255603
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(-c3cc(C(C)(C)C)ccc3O)c(=O)c2c1C
InChIInChI=1S/C18H20N2O2S2/c1-9-10(2)24-15-14(9)16(22)20(17(23)19-15)12-8-11(18(3,4)5)6-7-13(12)21/h6-8,21H,1-5H3,(H,19,23)
InChIKeyLABBYKBXKIUGIO-UHFFFAOYSA-N
XLogP4.73
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.73
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 3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 17255603) is 3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(-c3cc(C(C)(C)C)ccc3O)c(=O)c2c1C.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LABBYKBXKIUGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-9-10(2)24-15-14(9)16(22)20(17(23)19-15)12-8-11(18(3,4)5)6-7-13(12)21/h6-8,21H,1-5H3,(H,19,23).
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 360.50 g/mol, XLogP of 4.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-hydroxyphenyl)-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17255603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).