ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate

C15H14N2O5S — CID 584648

IUPACethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccc3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C15H14N2O5S/c1-2-20-14(19)10-6-16-15(17-13(10)18)23-7-9-3-4-11-12(5-9)22-8-21-11/h3-6H,2,7-8H2,1H3,(H,16,17,18)
InChIKeyWKFWWCSMSWDSRO-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.97
Rot. Bonds5

About ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 584648) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID584648
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Nameethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccc3c(c2)OCO3)[nH]c1=O
InChIInChI=1S/C15H14N2O5S/c1-2-20-14(19)10-6-16-15(17-13(10)18)23-7-9-3-4-11-12(5-9)22-8-21-11/h3-6H,2,7-8H2,1H3,(H,16,17,18)
InChIKeyWKFWWCSMSWDSRO-UHFFFAOYSA-N
XLogP1.97
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-N-pentan-3-yl-1H-pyrimidine-5-carboxamide
CID 50950085
ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate
CID 95918707
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 110851794
2-amino-3-[6-[(5-ethoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]propanoic acid
CID 11595992
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
ethyl 2-[(3-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 66158855
1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 71938484
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 50743685
ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 136684553
ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 176515569
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 584648) is ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2ccc3c(c2)OCO3)[nH]c1=O.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is WKFWWCSMSWDSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-2-20-14(19)10-6-16-15(17-13(10)18)23-7-9-3-4-11-12(5-9)22-8-21-11/h3-6H,2,7-8H2,1H3,(H,16,17,18).
What are the key properties of ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 584648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).