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

C14H13ClFN3O2S — CID 24926544

IUPAC6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cc(F)cc(Cl)c1O)CC2
InChIInChI=1S/C14H13ClFN3O2S/c15-10-4-8(16)3-7(12(10)20)5-19-2-1-11-9(6-19)13(21)18-14(22)17-11/h3-4,20H,1-2,5-6H2,(H2,17,18,21,22)
InChIKeyAMDZUCNQDCTTKG-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.49
Rot. Bonds2

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

6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24926544) has the molecular formula C14H13ClFN3O2S and a molecular weight of 341.80 g/mol. Its IUPAC name is 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24926544
Molecular FormulaC14H13ClFN3O2S
Molecular Weight341.80 g/mol
Exact Mass341.04
IUPAC Name6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cc(F)cc(Cl)c1O)CC2
InChIInChI=1S/C14H13ClFN3O2S/c15-10-4-8(16)3-7(12(10)20)5-19-2-1-11-9(6-19)13(21)18-14(22)17-11/h3-4,20H,1-2,5-6H2,(H2,17,18,21,22)
InChIKeyAMDZUCNQDCTTKG-UHFFFAOYSA-N
XLogP2.49
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

PF-06282999 metabolite M2
CID 89557104
5-[[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 266644
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-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926796
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934170
7-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934191
7-[(3-Fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934442
6-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918783
6-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918784
6-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918787
2-Amino-6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918790
6-[(2-Chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925161

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24926544) is 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1cc(F)cc(Cl)c1O)CC2.
What is the InChIKey of 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AMDZUCNQDCTTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O2S/c15-10-4-8(16)3-7(12(10)20)5-19-2-1-11-9(6-19)13(21)18-14(22)17-11/h3-4,20H,1-2,5-6H2,(H2,17,18,21,22).
What are the key properties of 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 341.80 g/mol, XLogP of 2.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24926544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).