methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate

C16H14N4O4S — CID 134126357

IUPACmethyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(CSc2nccc(C)n2)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C16H14N4O4S/c1-10-7-8-17-16(18-10)25-9-13-14(15(21)24-2)20(23)12-6-4-3-5-11(12)19(13)22/h3-8H,9H2,1-2H3
InChIKeyZCFQHPKDCPYQBS-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.08
Rot. Bonds4

About methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate

methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate (PubChem CID 134126357) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
PubChem CID134126357
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Namemethyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(CSc2nccc(C)n2)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C16H14N4O4S/c1-10-7-8-17-16(18-10)25-9-13-14(15(21)24-2)20(23)12-6-4-3-5-11(12)19(13)22/h3-8H,9H2,1-2H3
InChIKeyZCFQHPKDCPYQBS-UHFFFAOYSA-N
XLogP2.08
TPSA103.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate (CID 134126357) is methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate is COC(=O)c1c(CSc2nccc(C)n2)n([O-])c2ccccc2[n+]1=O.
What is the InChIKey of methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
The InChIKey is ZCFQHPKDCPYQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-10-7-8-17-16(18-10)25-9-13-14(15(21)24-2)20(23)12-6-4-3-5-11(12)19(13)22/h3-8H,9H2,1-2H3.
What are the key properties of methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate?
methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 134126357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).