N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide

C13H11N3O3S — CID 4546423

IUPACN-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O3S/c17-12(7-20-13-14-4-1-5-15-13)16-9-2-3-10-11(6-9)19-8-18-10/h1-6H,7-8H2,(H,16,17)
InChIKeyVUQCERQBHNFUMV-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.94
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 4546423) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID4546423
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11N3O3S/c17-12(7-20-13-14-4-1-5-15-13)16-9-2-3-10-11(6-9)19-8-18-10/h1-6H,7-8H2,(H,16,17)
InChIKeyVUQCERQBHNFUMV-UHFFFAOYSA-N
XLogP1.94
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide (CID 4546423) is N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is VUQCERQBHNFUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-12(7-20-13-14-4-1-5-15-13)16-9-2-3-10-11(6-9)19-8-18-10/h1-6H,7-8H2,(H,16,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 289.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 4546423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).