6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate

C15H17N3OS — CID 27556873

IUPAC6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate
SMILESCSc1nc([O-])c2c(n1)CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C15H17N3OS/c1-20-15-16-13-7-8-18(10-12(13)14(19)17-15)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17,19)
InChIKeyRSCGEJVYYFRFRY-UHFFFAOYSA-N
MW287.39 g/mol
LogP0.41
Rot. Bonds3

About 6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate

6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate (PubChem CID 27556873) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate.

Molecular Properties

Compound Name6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate
PubChem CID27556873
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate
SMILESCSc1nc([O-])c2c(n1)CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C15H17N3OS/c1-20-15-16-13-7-8-18(10-12(13)14(19)17-15)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17,19)
InChIKeyRSCGEJVYYFRFRY-UHFFFAOYSA-N
XLogP0.41
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate?
The IUPAC name of 6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate (CID 27556873) is 6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate.
What is the SMILES notation for 6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate?
The canonical SMILES for 6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate is CSc1nc([O-])c2c(n1)CC[NH+](Cc1ccccc1)C2.
What is the InChIKey of 6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate?
The InChIKey is RSCGEJVYYFRFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-20-15-16-13-7-8-18(10-12(13)14(19)17-15)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17,19).
What are the key properties of 6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate?
6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate has a molecular weight of 287.39 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-4-olate is sourced from PubChem (CID 27556873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).