6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H17N3O2S — CID 75683798

IUPAC6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1CN1CCC2=NC(=S)NC(=O)C2C1
InChIInChI=1S/C15H17N3O2S/c1-20-13-5-3-2-4-10(13)8-18-7-6-12-11(9-18)14(19)17-15(21)16-12/h2-5,11H,6-9H2,1H3,(H,17,19,21)
InChIKeyUZSPHFIGZOHTRJ-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.37
Rot. Bonds3

About 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 75683798) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID75683798
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccccc1CN1CCC2=NC(=S)NC(=O)C2C1
InChIInChI=1S/C15H17N3O2S/c1-20-13-5-3-2-4-10(13)8-18-7-6-12-11(9-18)14(19)17-15(21)16-12/h2-5,11H,6-9H2,1H3,(H,17,19,21)
InChIKeyUZSPHFIGZOHTRJ-UHFFFAOYSA-N
XLogP1.37
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one
CID 74361542
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-one
CID 23053179
(3R)-1-[(2-methoxyphenyl)methyl]-3-methylpiperazine
CID 95443854
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863865
1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 70277411
2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136735586
(7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854011
4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508
(2S,6S)-4-[(2-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 6937591
3-(bromomethyl)-1-[(2-methoxyphenyl)methyl]piperidine
CID 80680227

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 75683798) is 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccccc1CN1CCC2=NC(=S)NC(=O)C2C1.
What is the InChIKey of 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UZSPHFIGZOHTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-20-13-5-3-2-4-10(13)8-18-7-6-12-11(9-18)14(19)17-15(21)16-12/h2-5,11H,6-9H2,1H3,(H,17,19,21).
What are the key properties of 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 303.39 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-4a,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 75683798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).