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

C14H13ClFN3O2S — CID 24934170

IUPAC7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCN(Cc1cc(F)c(O)c(Cl)c1)C2
InChIInChI=1S/C14H13ClFN3O2S/c15-9-3-7(4-10(16)12(9)20)5-19-2-1-8-11(6-19)17-14(22)18-13(8)21/h3-4,20H,1-2,5-6H2,(H2,17,18,21,22)
InChIKeyBTSXEDRPFRNUON-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.49
Rot. Bonds2

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

7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 24934170) has the molecular formula C14H13ClFN3O2S and a molecular weight of 341.80 g/mol. Its IUPAC name is 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID24934170
Molecular FormulaC14H13ClFN3O2S
Molecular Weight341.80 g/mol
Exact Mass341.04
IUPAC Name7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCN(Cc1cc(F)c(O)c(Cl)c1)C2
InChIInChI=1S/C14H13ClFN3O2S/c15-9-3-7(4-10(16)12(9)20)5-19-2-1-8-11(6-19)17-14(22)18-13(8)21/h3-4,20H,1-2,5-6H2,(H2,17,18,21,22)
InChIKeyBTSXEDRPFRNUON-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926544
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-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865481
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865484
2-Amino-6-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918770
6-[(2-Chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925161
6-[(2-Chloro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925224
6-[(3,5-Dichloro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926187
6-[(3-Chloro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926376
6-[(3-Chloro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926460
7-[(2-Chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24932807

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 24934170) is 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CCN(Cc1cc(F)c(O)c(Cl)c1)C2.
What is the InChIKey of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BTSXEDRPFRNUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O2S/c15-9-3-7(4-10(16)12(9)20)5-19-2-1-8-11(6-19)17-14(22)18-13(8)21/h3-4,20H,1-2,5-6H2,(H2,17,18,21,22).
What are the key properties of 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-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 7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 24934170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).