6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H17N3O2S — CID 172908547

IUPAC6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1ccccc1CC(=O)N1CCc2nc[nH]c(=O)c2C1
InChIInChI=1S/C16H17N3O2S/c1-22-14-5-3-2-4-11(14)8-15(20)19-7-6-13-12(9-19)16(21)18-10-17-13/h2-5,10H,6-9H2,1H3,(H,17,18,21)
InChIKeyAETMPRGAEUVJPB-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.62
Rot. Bonds3

About 6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 172908547) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID172908547
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1ccccc1CC(=O)N1CCc2nc[nH]c(=O)c2C1
InChIInChI=1S/C16H17N3O2S/c1-22-14-5-3-2-4-11(14)8-15(20)19-7-6-13-12(9-19)16(21)18-10-17-13/h2-5,10H,6-9H2,1H3,(H,17,18,21)
InChIKeyAETMPRGAEUVJPB-UHFFFAOYSA-N
XLogP1.62
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 172908547) is 6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1ccccc1CC(=O)N1CCc2nc[nH]c(=O)c2C1.
What is the InChIKey of 6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AETMPRGAEUVJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-22-14-5-3-2-4-11(14)8-15(20)19-7-6-13-12(9-19)16(21)18-10-17-13/h2-5,10H,6-9H2,1H3,(H,17,18,21).
What are the key properties of 6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 315.40 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylsulfanylphenyl)acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 172908547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).