6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one

C19H17N3O4S — CID 3739652

IUPAC6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(-n2c(O)c(C3OCc4cnc(C)c(O)c43)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C19H17N3O4S/c1-9-3-5-12(6-4-9)22-18(25)14(17(24)21-19(22)27)16-13-11(8-26-16)7-20-10(2)15(13)23/h3-7,16,23,25H,8H2,1-2H3,(H,21,24,27)
InChIKeyBCQKLBNVTRWDCM-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.94
Rot. Bonds2

About 6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3739652) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3739652
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(-n2c(O)c(C3OCc4cnc(C)c(O)c43)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C19H17N3O4S/c1-9-3-5-12(6-4-9)22-18(25)14(17(24)21-19(22)27)16-13-11(8-26-16)7-20-10(2)15(13)23/h3-7,16,23,25H,8H2,1-2H3,(H,21,24,27)
InChIKeyBCQKLBNVTRWDCM-UHFFFAOYSA-N
XLogP2.94
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 3739652) is 6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1ccc(-n2c(O)c(C3OCc4cnc(C)c(O)c43)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BCQKLBNVTRWDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-9-3-5-12(6-4-9)22-18(25)14(17(24)21-19(22)27)16-13-11(8-26-16)7-20-10(2)15(13)23/h3-7,16,23,25H,8H2,1-2H3,(H,21,24,27).
What are the key properties of 6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 383.43 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3739652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).