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

C15H16ClN3O3S — CID 24925140

IUPAC6-[(2-chloro-3-hydroxy-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)c(Cl)c1O
InChIInChI=1S/C15H16ClN3O3S/c1-22-11-3-2-8(12(16)13(11)20)6-19-5-4-10-9(7-19)14(21)18-15(23)17-10/h2-3,20H,4-7H2,1H3,(H2,17,18,21,23)
InChIKeyHDOSBLAGUIERGS-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.36
Rot. Bonds3

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

6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24925140) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24925140
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name6-[(2-chloro-3-hydroxy-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)c(Cl)c1O
InChIInChI=1S/C15H16ClN3O3S/c1-22-11-3-2-8(12(16)13(11)20)6-19-5-4-10-9(7-19)14(21)18-15(23)17-10/h2-3,20H,4-7H2,1H3,(H2,17,18,21,23)
InChIKeyHDOSBLAGUIERGS-UHFFFAOYSA-N
XLogP2.36
TPSA81.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-Fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926691
7-[(3-Fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934337
6-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917450
1-[4-(3-Chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]-1-ethanone
CID 19579162
N~5~-Benzyl-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 19588637
4-(3-Chloro-5-ethoxy-4-hydroxyphenyl)-N~5~,N~5~-diethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 19615474
6-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925098
6-[(2-Chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925161
6-[(2-Chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925182
6-[(3,4-Dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926061
6-[(3-Hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926103
6-[(3,4-Dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926124

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24925140) is 6-[(2-chloro-3-hydroxy-4-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-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-chloro-3-hydroxy-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)c(Cl)c1O.
What is the InChIKey of 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HDOSBLAGUIERGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-22-11-3-2-8(12(16)13(11)20)6-19-5-4-10-9(7-19)14(21)18-15(23)17-10/h2-3,20H,4-7H2,1H3,(H2,17,18,21,23).
What are the key properties of 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 353.83 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24925140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).