1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone

C20H13FN2O3S2 — CID 7468831

IUPAC1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)c1ccc(O)c(O)c1
InChIInChI=1S/C20H13FN2O3S2/c21-13-4-1-11(2-5-13)18-8-14-19(28-18)20(23-10-22-14)27-9-17(26)12-3-6-15(24)16(25)7-12/h1-8,10,24-25H,9H2
InChIKeyNDUQVPSSJRJWNY-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.88
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 7468831) has the molecular formula C20H13FN2O3S2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID7468831
Molecular FormulaC20H13FN2O3S2
Molecular Weight412.47 g/mol
Exact Mass412.04
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)c1ccc(O)c(O)c1
InChIInChI=1S/C20H13FN2O3S2/c21-13-4-1-11(2-5-13)18-8-14-19(28-18)20(23-10-22-14)27-9-17(26)12-3-6-15(24)16(25)7-12/h1-8,10,24-25H,9H2
InChIKeyNDUQVPSSJRJWNY-UHFFFAOYSA-N
XLogP4.88
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone (CID 7468831) is 1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone is O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is NDUQVPSSJRJWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O3S2/c21-13-4-1-11(2-5-13)18-8-14-19(28-18)20(23-10-22-14)27-9-17(26)12-3-6-15(24)16(25)7-12/h1-8,10,24-25H,9H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 412.47 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 7468831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).