1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one

C16H17NO3S — CID 60603755

IUPAC1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)Sc2ccccn2)cc1OC
InChIInChI=1S/C16H17NO3S/c1-11(21-15-6-4-5-9-17-15)16(18)12-7-8-13(19-2)14(10-12)20-3/h4-11H,1-3H3
InChIKeyKGZGEYHPTHWEKG-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.46
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one

1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one (PubChem CID 60603755) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one
PubChem CID60603755
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one
SMILESCOc1ccc(C(=O)C(C)Sc2ccccn2)cc1OC
InChIInChI=1S/C16H17NO3S/c1-11(21-15-6-4-5-9-17-15)16(18)12-7-8-13(19-2)14(10-12)20-3/h4-11H,1-3H3
InChIKeyKGZGEYHPTHWEKG-UHFFFAOYSA-N
XLogP3.46
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyridin-2-ylsulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 75850905
(2R)-N-(3-hydroxy-4-methoxyphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 99802302
1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 60603523
1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
CID 51099617
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
CID 4102205
pyridin-2-yl 3,4-dimethoxybenzoate
CID 35206042
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 51099602
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 60603421
(2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 52509687
(2S)-N-[3-(carbamoylamino)phenyl]-2-pyridin-2-ylsulfanylpropanamide
CID 97003188

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one (CID 60603755) is 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one is COc1ccc(C(=O)C(C)Sc2ccccn2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one?
The InChIKey is KGZGEYHPTHWEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11(21-15-6-4-5-9-17-15)16(18)12-7-8-13(19-2)14(10-12)20-3/h4-11H,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one?
1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one has a molecular weight of 303.38 g/mol, XLogP of 3.46, 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-ylsulfanylpropan-1-one is sourced from PubChem (CID 60603755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).