ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

C16H20N2O4S — CID 3288610

IUPACethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)NC(c2ccc(OC)cc2OC)C1C(=O)OCC
InChIInChI=1S/C16H20N2O4S/c1-5-22-15(19)13-9(2)17-16(23)18-14(13)11-7-6-10(20-3)8-12(11)21-4/h6-8,13-14H,2,5H2,1,3-4H3,(H2,17,18,23)
InChIKeyHUTPOIMAIBXZLP-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.92
Rot. Bonds5

About ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 3288610) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID3288610
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nameethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)NC(c2ccc(OC)cc2OC)C1C(=O)OCC
InChIInChI=1S/C16H20N2O4S/c1-5-22-15(19)13-9(2)17-16(23)18-14(13)11-7-6-10(20-3)8-12(11)21-4/h6-8,13-14H,2,5H2,1,3-4H3,(H2,17,18,23)
InChIKeyHUTPOIMAIBXZLP-UHFFFAOYSA-N
XLogP1.92
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (4R,5S)-4-(2,4-dipropoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2392028
ethyl (4S,5R,6S)-6-(2,4-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6551834
methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5051850
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3479126
ethyl (4S,5S)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2169506
[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2451559
ethyl (4R,5S,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1189291
ethyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 675136
2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054910
ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2366456
ethyl 7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4068123

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 3288610) is ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=C1NC(=S)NC(c2ccc(OC)cc2OC)C1C(=O)OCC.
What is the InChIKey of ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is HUTPOIMAIBXZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-5-22-15(19)13-9(2)17-16(23)18-14(13)11-7-6-10(20-3)8-12(11)21-4/h6-8,13-14H,2,5H2,1,3-4H3,(H2,17,18,23).
What are the key properties of ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 3288610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).