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

C12H12ClN3O2S — CID 24920170

IUPAC6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(Cl)o1)CC2
InChIInChI=1S/C12H12ClN3O2S/c13-10-2-1-7(18-10)5-16-4-3-9-8(6-16)11(17)15-12(19)14-9/h1-2H,3-6H2,(H2,14,15,17,19)
InChIKeyAGUYBISJQRGRMF-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.24
Rot. Bonds2

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

6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24920170) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24920170
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(Cl)o1)CC2
InChIInChI=1S/C12H12ClN3O2S/c13-10-2-1-7(18-10)5-16-4-3-9-8(6-16)11(17)15-12(19)14-9/h1-2H,3-6H2,(H2,14,15,17,19)
InChIKeyAGUYBISJQRGRMF-UHFFFAOYSA-N
XLogP2.24
TPSA65.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-methylfuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906528
6-[[5-(diethylamino)furan-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24919708
6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927862
6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906759
6-[(4-morpholin-4-ylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927068
6-[(5-chlorofuran-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944308
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
2-sulfanylidene-6-[(2,3,4-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924174
6-[(6-bromo-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921178
6-[(4-ethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927402
6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24908017
6-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924804

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24920170) is 6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc(Cl)o1)CC2.
What is the InChIKey of 6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AGUYBISJQRGRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c13-10-2-1-7(18-10)5-16-4-3-9-8(6-16)11(17)15-12(19)14-9/h1-2H,3-6H2,(H2,14,15,17,19).
What are the key properties of 6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 297.77 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chlorofuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24920170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).