N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide

C15H14N4O4S — CID 2122355

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N4O4S/c20-13(9-24-15-16-4-1-5-17-15)19-14(21)18-10-2-3-11-12(8-10)23-7-6-22-11/h1-5,8H,6-7,9H2,(H2,18,19,20,21)
InChIKeySKMOOZCZEWWSEE-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.69
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 2122355) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID2122355
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N4O4S/c20-13(9-24-15-16-4-1-5-17-15)19-14(21)18-10-2-3-11-12(8-10)23-7-6-22-11/h1-5,8H,6-7,9H2,(H2,18,19,20,21)
InChIKeySKMOOZCZEWWSEE-UHFFFAOYSA-N
XLogP1.69
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 2122355) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is SKMOOZCZEWWSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c20-13(9-24-15-16-4-1-5-17-15)19-14(21)18-10-2-3-11-12(8-10)23-7-6-22-11/h1-5,8H,6-7,9H2,(H2,18,19,20,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 346.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 2122355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).