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

C23H18N2O3S2 — CID 1186185

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1sc2ncnc(SCC(=O)c3ccc4c(c3)OCCO4)c2c1-c1ccccc1
InChIInChI=1S/C23H18N2O3S2/c1-14-20(15-5-3-2-4-6-15)21-22(24-13-25-23(21)30-14)29-12-17(26)16-7-8-18-19(11-16)28-10-9-27-18/h2-8,11,13H,9-10,12H2,1H3
InChIKeyVHELSKKSBPOSEI-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.41
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 1186185) 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-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID1186185
Molecular FormulaC23H18N2O3S2
Molecular Weight434.54 g/mol
Exact Mass434.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1sc2ncnc(SCC(=O)c3ccc4c(c3)OCCO4)c2c1-c1ccccc1
InChIInChI=1S/C23H18N2O3S2/c1-14-20(15-5-3-2-4-6-15)21-22(24-13-25-23(21)30-14)29-12-17(26)16-7-8-18-19(11-16)28-10-9-27-18/h2-8,11,13H,9-10,12H2,1H3
InChIKeyVHELSKKSBPOSEI-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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Related Compounds

1-[2-(2-Thieno[2,3-d]pyrimidin-4-yloxyethoxy)phenyl]ethanone
CID 2461173
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-fluoro-phenyl)-thieno[2,3-d]pyrimidin-4-ylsulfanyl]-ethanone
CID 1172322
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio}ethanone
CID 1300201
3,4-dimethoxy-N-[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]benzamide
CID 1745852
1-(4-Thieno[2,3-d]pyrimidin-4-yloxyphenyl)ethanone
CID 2478817
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(2-ethyl-quinazolin-4-ylsulfanyl)-ethanone
CID 3192187
1-[4-[4-[5-(3,4-Dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]ethanone
CID 4882649
3-[5-(4-Ethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoic acid
CID 51351528
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 9465661
1-(3-((5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)oxy)phenyl)ethan-1-one
CID 722913
4-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)oxy]benzaldehyde
CID 706024
3-(5,6,7,8-Tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)benzoic acid
CID 1537069

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 1186185) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1sc2ncnc(SCC(=O)c3ccc4c(c3)OCCO4)c2c1-c1ccccc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is VHELSKKSBPOSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S2/c1-14-20(15-5-3-2-4-6-15)21-22(24-13-25-23(21)30-14)29-12-17(26)16-7-8-18-19(11-16)28-10-9-27-18/h2-8,11,13H,9-10,12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-5-phenylthieno[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-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 1186185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).