1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone

C15H10N2O3S2 — CID 51280422

IUPAC1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccsc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10N2O3S2/c18-11(9-1-2-12-13(5-9)20-8-19-12)6-22-15-14-10(3-4-21-14)16-7-17-15/h1-5,7H,6,8H2
InChIKeyYZOUTFBVWHRKTQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.39
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone (PubChem CID 51280422) has the molecular formula C15H10N2O3S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
PubChem CID51280422
Molecular FormulaC15H10N2O3S2
Molecular Weight330.39 g/mol
Exact Mass330.01
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
SMILESO=C(CSc1ncnc2ccsc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10N2O3S2/c18-11(9-1-2-12-13(5-9)20-8-19-12)6-22-15-14-10(3-4-21-14)16-7-17-15/h1-5,7H,6,8H2
InChIKeyYZOUTFBVWHRKTQ-UHFFFAOYSA-N
XLogP3.39
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 18123998
1-(4-methylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 34256425
1-(4-methylsulfonylphenyl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 18123886
[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetyl)phenyl]urea
CID 34111095
2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetic acid
CID 43236106
1-[4-(difluoromethoxy)phenyl]-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone
CID 34245392
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 34253102
methyl 2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetate
CID 2808870
2-amino-6-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-thiophen-2-ylpyridine-3,5-dicarbonitrile
CID 2216883
4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine
CID 18124011
1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361259
3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 5095802

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone (CID 51280422) is 1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone is O=C(CSc1ncnc2ccsc12)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
The InChIKey is YZOUTFBVWHRKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3S2/c18-11(9-1-2-12-13(5-9)20-8-19-12)6-22-15-14-10(3-4-21-14)16-7-17-15/h1-5,7H,6,8H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone has a molecular weight of 330.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylethanone is sourced from PubChem (CID 51280422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).