1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one

C16H20N2O3S — CID 51099617

IUPAC1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
SMILESCCn1ccnc1SC(C)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H20N2O3S/c1-5-18-9-8-17-16(18)22-11(2)15(19)12-6-7-13(20-3)14(10-12)21-4/h6-11H,5H2,1-4H3
InChIKeyKGOCXKGDBVLNBV-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.28
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one

1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one (PubChem CID 51099617) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
PubChem CID51099617
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
SMILESCCn1ccnc1SC(C)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H20N2O3S/c1-5-18-9-8-17-16(18)22-11(2)15(19)12-6-7-13(20-3)14(10-12)21-4/h6-11H,5H2,1-4H3
InChIKeyKGOCXKGDBVLNBV-UHFFFAOYSA-N
XLogP3.28
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 94799372
1-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylpropan-1-one
CID 60603755
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 51099602
(2S)-2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 52509687
3-(1-ethylimidazol-2-yl)oxy-4-methoxybenzoic acid
CID 79732848
1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 60603523
1-ethyl-2-propan-2-ylsulfanylimidazole
CID 117189957
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
1-[2-(1-ethylimidazol-2-yl)sulfanylpropanoyl]imidazolidin-2-one
CID 47137409
1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 43412464
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
CID 46695728
6-[2-(1-propylimidazol-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 42954069

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one (CID 51099617) is 1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one is CCn1ccnc1SC(C)C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one?
The InChIKey is KGOCXKGDBVLNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-5-18-9-8-17-16(18)22-11(2)15(19)12-6-7-13(20-3)14(10-12)21-4/h6-11H,5H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one?
1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one has a molecular weight of 320.41 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 51099617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).