dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C16H19NO5S — CID 15040757

IUPACdimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(SC)o1
InChIInChI=1S/C16H19NO5S/c1-8-12(15(18)20-3)14(10-6-7-11(22-10)23-5)13(9(2)17-8)16(19)21-4/h6-7,14,17H,1-5H3
InChIKeyIGWQGEHZEOTCSR-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.58
Rot. Bonds4

About dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15040757) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID15040757
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Namedimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(SC)o1
InChIInChI=1S/C16H19NO5S/c1-8-12(15(18)20-3)14(10-6-7-11(22-10)23-5)13(9(2)17-8)16(19)21-4/h6-7,14,17H,1-5H3
InChIKeyIGWQGEHZEOTCSR-UHFFFAOYSA-N
XLogP2.58
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 679656
dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 45050968
4-(furan-2-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 19856685
5-O-ethyl 3-O-methyl (4S)-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 748387
dimethyl 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4086815
dimethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 59581798
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928
diethyl 2,6-dimethyl-4-(5-phenylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 988228
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
diethyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1049211

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 15040757) is dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(SC)o1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IGWQGEHZEOTCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-8-12(15(18)20-3)14(10-6-7-11(22-10)23-5)13(9(2)17-8)16(19)21-4/h6-7,14,17H,1-5H3.
What are the key properties of dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 337.40 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-(5-methylsulfanylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15040757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).