methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate

C16H20N2O4S — CID 42795367

IUPACmethyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ncc(CO)n1Cc1ccccc1OC
InChIInChI=1S/C16H20N2O4S/c1-11(15(20)22-3)23-16-17-8-13(10-19)18(16)9-12-6-4-5-7-14(12)21-2/h4-8,11,19H,9-10H2,1-3H3
InChIKeyDIKBUEMOEIFCQU-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.09
Rot. Bonds7

About methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate

methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate (PubChem CID 42795367) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate
PubChem CID42795367
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namemethyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ncc(CO)n1Cc1ccccc1OC
InChIInChI=1S/C16H20N2O4S/c1-11(15(20)22-3)23-16-17-8-13(10-19)18(16)9-12-6-4-5-7-14(12)21-2/h4-8,11,19H,9-10H2,1-3H3
InChIKeyDIKBUEMOEIFCQU-UHFFFAOYSA-N
XLogP2.09
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795387
N-[(2-methoxyphenyl)methyl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 51236617
N-[(2-methoxyphenyl)methyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 51234035
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 71984519
(2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 22418608
methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
N-(3,4-dimethoxyphenyl)-2-[1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 22576329
2-[2-[(2-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 18570982
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate
CID 55422649
N-[(2-methoxyphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014941
2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 22576392
methyl (2S,3S)-3-hydroxy-2-[(2-methoxyphenyl)methylamino]butanoate
CID 99791945

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate (CID 42795367) is methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate is COC(=O)C(C)Sc1ncc(CO)n1Cc1ccccc1OC.
What is the InChIKey of methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate?
The InChIKey is DIKBUEMOEIFCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11(15(20)22-3)23-16-17-8-13(10-19)18(16)9-12-6-4-5-7-14(12)21-2/h4-8,11,19H,9-10H2,1-3H3.
What are the key properties of methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate?
methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate has a molecular weight of 336.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate is sourced from PubChem (CID 42795367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).