2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

C15H17N3OS — CID 136673905

IUPAC2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCSc1ccc(-c2nc3c(c(=O)[nH]2)CNCC3)cc1
InChIInChI=1S/C15H17N3OS/c1-2-20-11-5-3-10(4-6-11)14-17-13-7-8-16-9-12(13)15(19)18-14/h3-6,16H,2,7-9H2,1H3,(H,17,18,19)
InChIKeyNDWZZYCKNYVHGY-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.19
Rot. Bonds3

About 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 136673905) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID136673905
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCCSc1ccc(-c2nc3c(c(=O)[nH]2)CNCC3)cc1
InChIInChI=1S/C15H17N3OS/c1-2-20-11-5-3-10(4-6-11)14-17-13-7-8-16-9-12(13)15(19)18-14/h3-6,16H,2,7-9H2,1H3,(H,17,18,19)
InChIKeyNDWZZYCKNYVHGY-UHFFFAOYSA-N
XLogP2.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136673908
2-(4-propan-2-ylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941403
2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136673830
2-quinolin-6-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941091
2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945713
2-(5-bromo-3-pyridinyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941073
2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941290
2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135905333
6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945714
2-isoquinolin-1-yl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941042
2-(4-ethylsulfanylphenyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 28815415
2-(1-methylimidazol-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136992267

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (CID 136673905) is 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is CCSc1ccc(-c2nc3c(c(=O)[nH]2)CNCC3)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NDWZZYCKNYVHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-2-20-11-5-3-10(4-6-11)14-17-13-7-8-16-9-12(13)15(19)18-14/h3-6,16H,2,7-9H2,1H3,(H,17,18,19).
What are the key properties of 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 287.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136673905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).