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

C15H16ClN3O2S — CID 24926481

IUPAC6-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1Cl
InChIInChI=1S/C15H16ClN3O2S/c1-21-13-3-2-9(6-11(13)16)7-19-5-4-12-10(8-19)14(20)18-15(22)17-12/h2-3,6H,4-5,7-8H2,1H3,(H2,17,18,20,22)
InChIKeyDLPBDNOLFOAQCV-UHFFFAOYSA-N
MW337.83 g/mol
LogP2.65
Rot. Bonds3

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

6-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24926481) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 6-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24926481
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name6-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1Cl
InChIInChI=1S/C15H16ClN3O2S/c1-21-13-3-2-9(6-11(13)16)7-19-5-4-12-10(8-19)14(20)18-15(22)17-12/h2-3,6H,4-5,7-8H2,1H3,(H2,17,18,20,22)
InChIKeyDLPBDNOLFOAQCV-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

N-[(3-chloro-4-methoxyphenyl)methyl]-N,5-dimethyl-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 138005242
4-(3-Chloro-4-methoxyphenyl)-N~5~,N~5~-diethyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2991312
6-[(2,6-Difluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924951
6-[(2-Fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925518
6-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926523
6-[(3-Fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926712
6-[[4-(Difluoromethoxy)phenyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927319
2-Sulfanylidene-6-[[4-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927967
8-[(3-Chloro-4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1,4-dihydropyrido[2,3-d]pyrimidin-7-one
CID 22025903
1-(3-aminopropyl)-6-(5-chloro-2-methoxyphenyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 86684701
1-(3-Aminopropyl)-6-(2-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride
CID 89556969
1-(3-Aminopropyl)-6-(2-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 89556970

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24926481) is 6-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc1Cl.
What is the InChIKey of 6-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DLPBDNOLFOAQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c1-21-13-3-2-9(6-11(13)16)7-19-5-4-12-10(8-19)14(20)18-15(22)17-12/h2-3,6H,4-5,7-8H2,1H3,(H2,17,18,20,22).
What are the key properties of 6-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-chloro-4-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-[(3-chloro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24926481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).