dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane

C20H22N2O8S — CID 163236619

IUPACdimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane
SMILESCC.COC(=O)c1cc(Sc2cnc(C(=O)OC)c(C(=O)OC)c2)cnc1C(=O)OC
InChIInChI=1S/C18H16N2O8S.C2H6/c1-25-15(21)11-5-9(7-19-13(11)17(23)27-3)29-10-6-12(16(22)26-2)14(20-8-10)18(24)28-4;1-2/h5-8H,1-4H3;1-2H3
InChIKeyZQFIYXZCHDHSMV-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.80
Rot. Bonds6

About dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane

dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane (PubChem CID 163236619) has the molecular formula C20H22N2O8S and a molecular weight of 450.47 g/mol. Its IUPAC name is dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane.

Molecular Properties

Compound Namedimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane
PubChem CID163236619
Molecular FormulaC20H22N2O8S
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Namedimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane
SMILESCC.COC(=O)c1cc(Sc2cnc(C(=O)OC)c(C(=O)OC)c2)cnc1C(=O)OC
InChIInChI=1S/C18H16N2O8S.C2H6/c1-25-15(21)11-5-9(7-19-13(11)17(23)27-3)29-10-6-12(16(22)26-2)14(20-8-10)18(24)28-4;1-2/h5-8H,1-4H3;1-2H3
InChIKeyZQFIYXZCHDHSMV-UHFFFAOYSA-N
XLogP2.80
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane with MolForge

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Related Compounds

dimethyl 5-bromopyridine-2,3-dicarboxylate
CID 53423993
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414
2-methoxycarbonyl-5-(methoxymethyl)pyridine-3-carboxylic acid
CID 67683783
methyl 5-bromo-3-(cyclopropylamino)pyridine-2-carboxylate
CID 176578760
methyl 3,8-dihydroxy-1,6-naphthyridine-7-carboxylate
CID 59854199
methyl 3-chloro-5-fluoropyridine-2-carboxylate
CID 46311235
ethane;methyl 2-methoxy-5-methylpyridine-4-carboxylate
CID 143512804
methyl 6-acetyl-4-methylpyridine-3-carboxylate
CID 178165335
ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
CID 90819831
methyl 5-(4-chlorophenyl)sulfanyl-2-hydroxybenzoate
CID 91877024
methyl 2-amino-5-pyrimidin-2-ylsulfanylpyridine-4-carboxylate
CID 114195751
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane?
The IUPAC name of dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane (CID 163236619) is dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane.
What is the SMILES notation for dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane?
The canonical SMILES for dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane is CC.COC(=O)c1cc(Sc2cnc(C(=O)OC)c(C(=O)OC)c2)cnc1C(=O)OC.
What is the InChIKey of dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane?
The InChIKey is ZQFIYXZCHDHSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8S.C2H6/c1-25-15(21)11-5-9(7-19-13(11)17(23)27-3)29-10-6-12(16(22)26-2)14(20-8-10)18(24)28-4;1-2/h5-8H,1-4H3;1-2H3.
What are the key properties of dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane?
dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane has a molecular weight of 450.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5,6-bis(methoxycarbonyl)-3-pyridinyl]sulfanyl]pyridine-2,3-dicarboxylate;ethane is sourced from PubChem (CID 163236619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).