3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C12H17NO4S — CID 10635830

IUPAC3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=S)NC(C)=C(C(=O)OC)[C@@H]1C
InChIInChI=1S/C12H17NO4S/c1-5-17-12(15)9-6(2)8(11(14)16-4)7(3)13-10(9)18/h6,9H,5H2,1-4H3,(H,13,18)/t6-,9+/m0/s1
InChIKeyKOBOWZLSZSEBRX-IMTBSYHQSA-N
MW271.34 g/mol
LogP1.18
Rot. Bonds3

About 3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 10635830) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID10635830
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=S)NC(C)=C(C(=O)OC)[C@@H]1C
InChIInChI=1S/C12H17NO4S/c1-5-17-12(15)9-6(2)8(11(14)16-4)7(3)13-10(9)18/h6,9H,5H2,1-4H3,(H,13,18)/t6-,9+/m0/s1
InChIKeyKOBOWZLSZSEBRX-IMTBSYHQSA-N
XLogP1.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.18
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

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CID 10517536
methyl 4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 89362086
dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4644958
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655399
5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 679656
2-O-ethyl 3-O,4-O-dimethyl 1,5,7,9-tetramethyl-1,2-dihydrobenzo[a]azulene-2,3,4-tricarboxylate
CID 14936255
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 614300
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichloro-4,5,6-trideuteriophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 119057365
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 10635830) is 3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is CCOC(=O)[C@H]1C(=S)NC(C)=C(C(=O)OC)[C@@H]1C.
What is the InChIKey of 3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is KOBOWZLSZSEBRX-IMTBSYHQSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-5-17-12(15)9-6(2)8(11(14)16-4)7(3)13-10(9)18/h6,9H,5H2,1-4H3,(H,13,18)/t6-,9+/m0/s1.
What are the key properties of 3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 271.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 10635830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).