5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate

C18H15N3O4S — CID 3731408

IUPAC5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate
SMILESCc1[nH+]cc2c(c1O)C(c1c([O-])n(-c3ccccc3)c(=S)[nH]c1=O)OC2
InChIInChI=1S/C18H15N3O4S/c1-9-14(22)12-10(7-19-9)8-25-15(12)13-16(23)20-18(26)21(17(13)24)11-5-3-2-4-6-11/h2-7,15,22,24H,8H2,1H3,(H,20,23,26)
InChIKeyMGVNYDWXJFJXRZ-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.42
Rot. Bonds2

About 5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate

5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate (PubChem CID 3731408) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

Compound Name5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate
PubChem CID3731408
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate
SMILESCc1[nH+]cc2c(c1O)C(c1c([O-])n(-c3ccccc3)c(=S)[nH]c1=O)OC2
InChIInChI=1S/C18H15N3O4S/c1-9-14(22)12-10(7-19-9)8-25-15(12)13-16(23)20-18(26)21(17(13)24)11-5-3-2-4-6-11/h2-7,15,22,24H,8H2,1H3,(H,20,23,26)
InChIKeyMGVNYDWXJFJXRZ-UHFFFAOYSA-N
XLogP1.42
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate?
The IUPAC name of 5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate (CID 3731408) is 5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate.
What is the SMILES notation for 5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate?
The canonical SMILES for 5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate is Cc1[nH+]cc2c(c1O)C(c1c([O-])n(-c3ccccc3)c(=S)[nH]c1=O)OC2.
What is the InChIKey of 5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate?
The InChIKey is MGVNYDWXJFJXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-9-14(22)12-10(7-19-9)8-25-15(12)13-16(23)20-18(26)21(17(13)24)11-5-3-2-4-6-11/h2-7,15,22,24H,8H2,1H3,(H,20,23,26).
What are the key properties of 5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate?
5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 369.40 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 3731408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).