1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone

C15H15NO3S — CID 713315

IUPAC1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ccccn2)cc1OC
InChIInChI=1S/C15H15NO3S/c1-18-13-7-6-11(9-14(13)19-2)12(17)10-20-15-5-3-4-8-16-15/h3-9H,10H2,1-2H3
InChIKeyRMRMQJINDHWWLT-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.07
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone

1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone (PubChem CID 713315) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone
PubChem CID713315
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ccccn2)cc1OC
InChIInChI=1S/C15H15NO3S/c1-18-13-7-6-11(9-14(13)19-2)12(17)10-20-15-5-3-4-8-16-15/h3-9H,10H2,1-2H3
InChIKeyRMRMQJINDHWWLT-UHFFFAOYSA-N
XLogP3.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone (CID 713315) is 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone is COc1ccc(C(=O)CSc2ccccn2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone?
The InChIKey is RMRMQJINDHWWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-18-13-7-6-11(9-14(13)19-2)12(17)10-20-15-5-3-4-8-16-15/h3-9H,10H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone?
1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone has a molecular weight of 289.36 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 713315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).