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

C15H16ClN3O2S — CID 24925182

IUPAC6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c1Cl
InChIInChI=1S/C15H16ClN3O2S/c1-21-12-4-2-3-9(13(12)16)7-19-6-5-11-10(8-19)14(20)18-15(22)17-11/h2-4H,5-8H2,1H3,(H2,17,18,20,22)
InChIKeyXOCZDDDFRVUENU-UHFFFAOYSA-N
MW337.83 g/mol
LogP2.65
Rot. Bonds3

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

6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24925182) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24925182
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c1Cl
InChIInChI=1S/C15H16ClN3O2S/c1-21-12-4-2-3-9(13(12)16)7-19-6-5-11-10(8-19)14(20)18-15(22)17-11/h2-4H,5-8H2,1H3,(H2,17,18,20,22)
InChIKeyXOCZDDDFRVUENU-UHFFFAOYSA-N
XLogP2.65
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.65
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-(3-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 6621345
6-[(2-Fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925476
6-[(2-Fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925560
2-Sulfanylidene-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926985
6-[(4-Fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927528
7-[(2-Fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24933122
7-[(2-Fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24933206
6-(2-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 24925853
1-(3-Aminopropyl)-6-(2-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 89556970
1-(3-Aminopropyl)-6-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride
CID 89557260
1-(3-Aminopropyl)-6-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 89557261
6-[(2,5-Dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924846

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24925182) is 6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)c1Cl.
What is the InChIKey of 6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XOCZDDDFRVUENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c1-21-12-4-2-3-9(13(12)16)7-19-6-5-11-10(8-19)14(20)18-15(22)17-11/h2-4H,5-8H2,1H3,(H2,17,18,20,22).
What are the key properties of 6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 337.83 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24925182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).