2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate

C16H20N2O3S2 — CID 2187922

IUPAC2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@H](c2ccc(SC)cc2)[C@H]1C(=O)OCCOC
InChIInChI=1S/C16H20N2O3S2/c1-10-13(15(19)21-9-8-20-2)14(18-16(22)17-10)11-4-6-12(23-3)7-5-11/h4-7,13-14H,1,8-9H2,2-3H3,(H2,17,18,22)/t13-,14+/m0/s1
InChIKeyQJURZARPWHBUHQ-UONOGXRCSA-N
MW352.48 g/mol
LogP2.25
Rot. Bonds6

About 2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate

2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 2187922) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID2187922
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Name2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@H](c2ccc(SC)cc2)[C@H]1C(=O)OCCOC
InChIInChI=1S/C16H20N2O3S2/c1-10-13(15(19)21-9-8-20-2)14(18-16(22)17-10)11-4-6-12(23-3)7-5-11/h4-7,13-14H,1,8-9H2,2-3H3,(H2,17,18,22)/t13-,14+/m0/s1
InChIKeyQJURZARPWHBUHQ-UONOGXRCSA-N
XLogP2.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate with MolForge

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Related Compounds

2-methoxyethyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2188228
2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2142512
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2324276
methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 4157023
2-methoxyethyl (4R,5S)-4-(2,4-dipropoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2392028
2-methoxyethyl (4R,5R)-4-(2,4-difluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2429272
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
2-methoxyethyl (4R,5S)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252340
ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3479126
2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2059530
2-methoxyethyl (4R,5S)-4-(2,6-dichlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2130169

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 2187922) is 2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=C1NC(=S)N[C@H](c2ccc(SC)cc2)[C@H]1C(=O)OCCOC.
What is the InChIKey of 2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is QJURZARPWHBUHQ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-10-13(15(19)21-9-8-20-2)14(18-16(22)17-10)11-4-6-12(23-3)7-5-11/h4-7,13-14H,1,8-9H2,2-3H3,(H2,17,18,22)/t13-,14+/m0/s1.
What are the key properties of 2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2187922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).