7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one

C14H11N3O3S — CID 166400311

IUPAC7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1cccc(-c2cnc3c(=O)[nH]cnc3c2)c1
InChIInChI=1S/C14H11N3O3S/c1-21(19,20)11-4-2-3-9(5-11)10-6-12-13(15-7-10)14(18)17-8-16-12/h2-8H,1H3,(H,16,17,18)
InChIKeyFBKPCOUSRSHDIP-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.39
Rot. Bonds2

About 7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one

7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one (PubChem CID 166400311) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one
PubChem CID166400311
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1cccc(-c2cnc3c(=O)[nH]cnc3c2)c1
InChIInChI=1S/C14H11N3O3S/c1-21(19,20)11-4-2-3-9(5-11)10-6-12-13(15-7-10)14(18)17-8-16-12/h2-8H,1H3,(H,16,17,18)
InChIKeyFBKPCOUSRSHDIP-UHFFFAOYSA-N
XLogP1.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one (CID 166400311) is 7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one is CS(=O)(=O)c1cccc(-c2cnc3c(=O)[nH]cnc3c2)c1.
What is the InChIKey of 7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is FBKPCOUSRSHDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-21(19,20)11-4-2-3-9(5-11)10-6-12-13(15-7-10)14(18)17-8-16-12/h2-8H,1H3,(H,16,17,18).
What are the key properties of 7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one?
7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 301.33 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylsulfonylphenyl)-3H-pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 166400311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).