ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C15H16N2O4S — CID 91414655

IUPACethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=S)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O4S/c1-3-19-14(18)12-8(2)16-15(22)17-13(12)9-4-5-10-11(6-9)21-7-20-10/h4-6,12-13H,3,7H2,1-2H3,(H,17,22)
InChIKeyYGZLZKKXJOMNPK-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.98
Rot. Bonds3

About ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91414655) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91414655
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Nameethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=S)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O4S/c1-3-19-14(18)12-8(2)16-15(22)17-13(12)9-4-5-10-11(6-9)21-7-20-10/h4-6,12-13H,3,7H2,1-2H3,(H,17,22)
InChIKeyYGZLZKKXJOMNPK-UHFFFAOYSA-N
XLogP1.98
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921122
ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123555417
cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921371
ethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91187960
cyclooctyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921400
1,3-benzodioxol-5-ylmethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921422
ethyl 6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 2921266
1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170922116
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 11460067
ethyl (2R,3R)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 101351147
ethyl (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7123477

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91414655) is ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=S)NC1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YGZLZKKXJOMNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-3-19-14(18)12-8(2)16-15(22)17-13(12)9-4-5-10-11(6-9)21-7-20-10/h4-6,12-13H,3,7H2,1-2H3,(H,17,22).
What are the key properties of ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91414655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).