N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C14H13N3O4S — CID 860074

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H13N3O4S/c18-12-3-4-15-14(17-12)22-8-13(19)16-9-1-2-10-11(7-9)21-6-5-20-10/h1-4,7H,5-6,8H2,(H,16,19)(H,15,17,18)
InChIKeySSXZEZYUWSPWPE-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.27
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 860074) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID860074
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H13N3O4S/c18-12-3-4-15-14(17-12)22-8-13(19)16-9-1-2-10-11(7-9)21-6-5-20-10/h1-4,7H,5-6,8H2,(H,16,19)(H,15,17,18)
InChIKeySSXZEZYUWSPWPE-UHFFFAOYSA-N
XLogP1.27
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 860074) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nccc(=O)[nH]1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is SSXZEZYUWSPWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c18-12-3-4-15-14(17-12)22-8-13(19)16-9-1-2-10-11(7-9)21-6-5-20-10/h1-4,7H,5-6,8H2,(H,16,19)(H,15,17,18).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 319.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 860074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).