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

C23H18N2O3S2 — CID 1300201

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone
SMILESCc1ccc(-c2csc3ncnc(SCC(=O)c4ccc5c(c4)OCCO5)c23)cc1
InChIInChI=1S/C23H18N2O3S2/c1-14-2-4-15(5-3-14)17-11-29-22-21(17)23(25-13-24-22)30-12-18(26)16-6-7-19-20(10-16)28-9-8-27-19/h2-7,10-11,13H,8-9,12H2,1H3
InChIKeyXHIUYTWSDNFHHC-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.41
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 1300201) has the molecular formula C23H18N2O3S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID1300201
Molecular FormulaC23H18N2O3S2
Molecular Weight434.54 g/mol
Exact Mass434.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone
SMILESCc1ccc(-c2csc3ncnc(SCC(=O)c4ccc5c(c4)OCCO5)c23)cc1
InChIInChI=1S/C23H18N2O3S2/c1-14-2-4-15(5-3-14)17-11-29-22-21(17)23(25-13-24-22)30-12-18(26)16-6-7-19-20(10-16)28-9-8-27-19/h2-7,10-11,13H,8-9,12H2,1H3
InChIKeyXHIUYTWSDNFHHC-UHFFFAOYSA-N
XLogP5.41
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.41
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-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone (CID 1300201) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methylphenyl)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-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone is Cc1ccc(-c2csc3ncnc(SCC(=O)c4ccc5c(c4)OCCO5)c23)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is XHIUYTWSDNFHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S2/c1-14-2-4-15(5-3-14)17-11-29-22-21(17)23(25-13-24-22)30-12-18(26)16-6-7-19-20(10-16)28-9-8-27-19/h2-7,10-11,13H,8-9,12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 434.54 g/mol, XLogP of 5.41, 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-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 1300201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).