N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C15H15N3O4S — CID 135402517

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H15N3O4S/c1-9-4-13(19)18-15(17-9)23-7-14(20)16-6-10-2-3-11-12(5-10)22-8-21-11/h2-5H,6-8H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyHITWEDIKOOVUTO-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.22
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135402517) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135402517
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H15N3O4S/c1-9-4-13(19)18-15(17-9)23-7-14(20)16-6-10-2-3-11-12(5-10)22-8-21-11/h2-5H,6-8H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyHITWEDIKOOVUTO-UHFFFAOYSA-N
XLogP1.22
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.22
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-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135402517) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is HITWEDIKOOVUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-9-4-13(19)18-15(17-9)23-7-14(20)16-6-10-2-3-11-12(5-10)22-8-21-11/h2-5H,6-8H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 333.37 g/mol, XLogP of 1.22, 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-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135402517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).