methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate

C13H13NO4S — CID 2099001

IUPACmethyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CSc2cccc[n+]2[O-])oc1C
InChIInChI=1S/C13H13NO4S/c1-9-11(13(15)17-2)7-10(18-9)8-19-12-5-3-4-6-14(12)16/h3-7H,8H2,1-2H3
InChIKeyLPHQNLAWNGDIHS-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.30
Rot. Bonds4

About methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate

methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate (PubChem CID 2099001) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate
PubChem CID2099001
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namemethyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CSc2cccc[n+]2[O-])oc1C
InChIInChI=1S/C13H13NO4S/c1-9-11(13(15)17-2)7-10(18-9)8-19-12-5-3-4-6-14(12)16/h3-7H,8H2,1-2H3
InChIKeyLPHQNLAWNGDIHS-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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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Related Compounds

1-(2-Methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2342472
(4-(Methoxycarbonyl)-5-methylfuran-2-yl)methyl 2-(methylthio)nicotinate
CID 2096951
2-[(2-Furylmethyl)thio]-5-(trifluoromethyl)pyridine
CID 2780633
2-({[3-(Ethoxycarbonyl)-4,5,6,7-tetrafluorobenzo[b]furan-2-yl]methyl}thio)pyridinium-1-olate
CID 2781494
2-({[3-(Ethoxycarbonyl)-4,5,6,7-tetrafluorobenzo[b]furan-2-yl]methyl}sulphinyl)pyridinium-1-olate
CID 2781498
2-Methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid
CID 43417356
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid
CID 43417357
(3-Methoxycarbonylfuran-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55517101
Methyl 2-methyl-5-[[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylate
CID 55612610
5-[[5-(Trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid
CID 62267810
Methyl 2-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylate
CID 78786685
2-Methyl-5-[[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylic acid
CID 119221761

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate (CID 2099001) is methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate is COC(=O)c1cc(CSc2cccc[n+]2[O-])oc1C.
What is the InChIKey of methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate?
The InChIKey is LPHQNLAWNGDIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-9-11(13(15)17-2)7-10(18-9)8-19-12-5-3-4-6-14(12)16/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate?
methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 2099001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).