methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate

C13H13NO4S — CID 94087157

IUPACmethyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@@H](C)Sc2cccc[n+]2[O-])o1
InChIInChI=1S/C13H13NO4S/c1-9(19-12-5-3-4-8-14(12)16)10-6-7-11(18-10)13(15)17-2/h3-9H,1-2H3/t9-/m1/s1
InChIKeyVQSYUXCRIGNYDN-SECBINFHSA-N
MW279.32 g/mol
LogP2.55
Rot. Bonds4

About methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate

methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate (PubChem CID 94087157) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate
PubChem CID94087157
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namemethyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@@H](C)Sc2cccc[n+]2[O-])o1
InChIInChI=1S/C13H13NO4S/c1-9(19-12-5-3-4-8-14(12)16)10-6-7-11(18-10)13(15)17-2/h3-9H,1-2H3/t9-/m1/s1
InChIKeyVQSYUXCRIGNYDN-SECBINFHSA-N
XLogP2.55
TPSA66.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate (CID 94087157) is methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate is COC(=O)c1ccc([C@@H](C)Sc2cccc[n+]2[O-])o1.
What is the InChIKey of methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate?
The InChIKey is VQSYUXCRIGNYDN-SECBINFHSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-9(19-12-5-3-4-8-14(12)16)10-6-7-11(18-10)13(15)17-2/h3-9H,1-2H3/t9-/m1/s1.
What are the key properties of methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate?
methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate is sourced from PubChem (CID 94087157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).