2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C17H22N2O5S — CID 2054910

IUPAC2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2cc(OC)ccc2OC)[C@H]1C(=O)OCCSC
InChIInChI=1S/C17H22N2O5S/c1-10-14(16(20)24-7-8-25-4)15(19-17(21)18-10)12-9-11(22-2)5-6-13(12)23-3/h5-6,9,14-15H,1,7-8H2,2-4H3,(H2,18,19,21)/t14-,15+/m0/s1
InChIKeyDOJUHDXOTXYXND-LSDHHAIUSA-N
MW366.44 g/mol
LogP2.09
Rot. Bonds7

About 2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2054910) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2054910
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2cc(OC)ccc2OC)[C@H]1C(=O)OCCSC
InChIInChI=1S/C17H22N2O5S/c1-10-14(16(20)24-7-8-25-4)15(19-17(21)18-10)12-9-11(22-2)5-6-13(12)23-3/h5-6,9,14-15H,1,7-8H2,2-4H3,(H2,18,19,21)/t14-,15+/m0/s1
InChIKeyDOJUHDXOTXYXND-LSDHHAIUSA-N
XLogP2.09
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2055633
2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2059530
2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2429272
2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5083805
2-methoxyethyl (4R,5S)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252340
2-phenylethyl 4-(3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3321046
heptyl 6-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921153
ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3288610
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
methyl (4S,5S)-4-(2-bromo-3-hydroxy-4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2239550
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905
2-ethoxyethyl (4R,5S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2055150

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2054910) is 2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@H](c2cc(OC)ccc2OC)[C@H]1C(=O)OCCSC.
What is the InChIKey of 2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is DOJUHDXOTXYXND-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-10-14(16(20)24-7-8-25-4)15(19-17(21)18-10)12-9-11(22-2)5-6-13(12)23-3/h5-6,9,14-15H,1,7-8H2,2-4H3,(H2,18,19,21)/t14-,15+/m0/s1.
What are the key properties of 2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2054910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).