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

C15H15N3O4S — CID 135460604

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C15H15N3O4S/c1-9-6-13(19)18-15(16-9)23-8-14(20)17-10-2-3-11-12(7-10)22-5-4-21-11/h2-3,6-7H,4-5,8H2,1H3,(H,17,20)(H,16,18,19)
InChIKeyORLCMZTUUUQDEQ-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.58
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135460604) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135460604
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C15H15N3O4S/c1-9-6-13(19)18-15(16-9)23-8-14(20)17-10-2-3-11-12(7-10)22-5-4-21-11/h2-3,6-7H,4-5,8H2,1H3,(H,17,20)(H,16,18,19)
InChIKeyORLCMZTUUUQDEQ-UHFFFAOYSA-N
XLogP1.58
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.58
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-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135460604) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ORLCMZTUUUQDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-9-6-13(19)18-15(16-9)23-8-14(20)17-10-2-3-11-12(7-10)22-5-4-21-11/h2-3,6-7H,4-5,8H2,1H3,(H,17,20)(H,16,18,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 333.37 g/mol, XLogP of 1.58, 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-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135460604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).