N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C14H13N3O4S — CID 2360312

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O4S/c18-12-3-4-15-14(17-12)22-7-13(19)16-6-9-1-2-10-11(5-9)21-8-20-10/h1-5H,6-8H2,(H,16,19)(H,15,17,18)
InChIKeySYGMRIRRJVTVRQ-UHFFFAOYSA-N
MW319.34 g/mol
LogP0.91
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 2360312) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID2360312
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O4S/c18-12-3-4-15-14(17-12)22-7-13(19)16-6-9-1-2-10-11(5-9)21-8-20-10/h1-5H,6-8H2,(H,16,19)(H,15,17,18)
InChIKeySYGMRIRRJVTVRQ-UHFFFAOYSA-N
XLogP0.91
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 2360312) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nccc(=O)[nH]1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is SYGMRIRRJVTVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c18-12-3-4-15-14(17-12)22-7-13(19)16-6-9-1-2-10-11(5-9)21-8-20-10/h1-5H,6-8H2,(H,16,19)(H,15,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 319.34 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2360312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).