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

C14H14N4O3S — CID 24927862

IUPAC6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C14H14N4O3S/c19-13-11-8-17(6-5-12(11)15-14(22)16-13)7-9-1-3-10(4-2-9)18(20)21/h1-4H,5-8H2,(H2,15,16,19,22)
InChIKeyZSBUULLUWLERLS-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.90
Rot. Bonds3

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

6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24927862) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24927862
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C14H14N4O3S/c19-13-11-8-17(6-5-12(11)15-14(22)16-13)7-9-1-3-10(4-2-9)18(20)21/h1-4H,5-8H2,(H2,15,16,19,22)
InChIKeyZSBUULLUWLERLS-UHFFFAOYSA-N
XLogP1.90
TPSA95.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[(4-hydroxy-3-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927716
6-[(4-morpholin-4-ylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927068
6-[(4-ethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927402
6-[(6-bromo-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921178
6-[(5-methylfuran-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906528
6-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24906759
6-[[5-(diethylamino)furan-2-yl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24919708
6-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926607
6-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24923754
6-[(4-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
CID 6625233
6-[(4-bromophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
CID 112707501
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-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24927862) is 6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of 6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZSBUULLUWLERLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c19-13-11-8-17(6-5-12(11)15-14(22)16-13)7-9-1-3-10(4-2-9)18(20)21/h1-4H,5-8H2,(H2,15,16,19,22).
What are the key properties of 6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 318.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24927862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).