6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C17H15ClN4O2S — CID 24922585

IUPAC6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cc(-c3ccc(Cl)cc3)on1)CC2
InChIInChI=1S/C17H15ClN4O2S/c18-11-3-1-10(2-4-11)15-7-12(21-24-15)8-22-6-5-14-13(9-22)16(23)20-17(25)19-14/h1-4,7H,5-6,8-9H2,(H2,19,20,23,25)
InChIKeySCJHOXSOEDIFMP-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.30
Rot. Bonds3

About 6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24922585) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24922585
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cc(-c3ccc(Cl)cc3)on1)CC2
InChIInChI=1S/C17H15ClN4O2S/c18-11-3-1-10(2-4-11)15-7-12(21-24-15)8-22-6-5-14-13(9-22)16(23)20-17(25)19-14/h1-4,7H,5-6,8-9H2,(H2,19,20,23,25)
InChIKeySCJHOXSOEDIFMP-UHFFFAOYSA-N
XLogP3.30
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946610
6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24920170
6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924804
6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906759
6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921850
6-[(5-phenylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24918681
6-[(4-morpholin-4-ylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927068
6-[(5-methylfuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906528
6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927862
6-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24923712
7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866713
2-sulfanylidene-6-[(2,3,4-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924174

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24922585) is 6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1cc(-c3ccc(Cl)cc3)on1)CC2.
What is the InChIKey of 6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SCJHOXSOEDIFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c18-11-3-1-10(2-4-11)15-7-12(21-24-15)8-22-6-5-14-13(9-22)16(23)20-17(25)19-14/h1-4,7H,5-6,8-9H2,(H2,19,20,23,25).
What are the key properties of 6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 374.85 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24922585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).