1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone

C22H15FN2O3S2 — CID 1172322

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H15FN2O3S2/c23-15-4-1-13(2-5-15)16-10-29-21-20(16)22(25-12-24-21)30-11-17(26)14-3-6-18-19(9-14)28-8-7-27-18/h1-6,9-10,12H,7-8,11H2
InChIKeyQVOFYRMUYITPBU-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.24
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 1172322) has the molecular formula C22H15FN2O3S2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID1172322
Molecular FormulaC22H15FN2O3S2
Molecular Weight438.51 g/mol
Exact Mass438.05
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H15FN2O3S2/c23-15-4-1-13(2-5-15)16-10-29-21-20(16)22(25-12-24-21)30-11-17(26)14-3-6-18-19(9-14)28-8-7-27-18/h1-6,9-10,12H,7-8,11H2
InChIKeyQVOFYRMUYITPBU-UHFFFAOYSA-N
XLogP5.24
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone (CID 1172322) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone is O=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is QVOFYRMUYITPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O3S2/c23-15-4-1-13(2-5-15)16-10-29-21-20(16)22(25-12-24-21)30-11-17(26)14-3-6-18-19(9-14)28-8-7-27-18/h1-6,9-10,12H,7-8,11H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 438.51 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 1172322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).