methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate

C14H16N2O2S — CID 60564247

IUPACmethyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate
SMILESCCn1ccnc1SC(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-3-16-10-9-15-14(16)19-12(13(17)18-2)11-7-5-4-6-8-11/h4-10,12H,3H2,1-2H3
InChIKeyPWTBTACBMDYISU-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate

methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate (PubChem CID 60564247) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate
PubChem CID60564247
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate
SMILESCCn1ccnc1SC(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-3-16-10-9-15-14(16)19-12(13(17)18-2)11-7-5-4-6-8-11/h4-10,12H,3H2,1-2H3
InChIKeyPWTBTACBMDYISU-UHFFFAOYSA-N
XLogP2.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1-benzylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 41434046
2-(1-benzylimidazol-2-yl)sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16580437
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 94017809
methyl 2-phenyl-3-(2-propan-2-ylimidazol-1-yl)propanoate
CID 64564775
methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
CID 41075426
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N,2-diphenylacetamide
CID 18285524
1-ethyl-2-propan-2-ylsulfanylimidazole
CID 117189957
methyl 2-phenyl-3-pyrazol-1-ylpropanoate
CID 64567255
1-(3,4-dimethoxyphenyl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
CID 51099617
4-amino-1-(1-ethylimidazol-2-yl)-4-phenylbutan-2-one
CID 116552958
(2R)-N-cyclopropyl-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-2-phenylacetamide
CID 40654553
methyl (2S)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 99609477

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate?
The IUPAC name of methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate (CID 60564247) is methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate.
What is the SMILES notation for methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate?
The canonical SMILES for methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate is CCn1ccnc1SC(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate?
The InChIKey is PWTBTACBMDYISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-16-10-9-15-14(16)19-12(13(17)18-2)11-7-5-4-6-8-11/h4-10,12H,3H2,1-2H3.
What are the key properties of methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate?
methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate has a molecular weight of 276.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-ethylimidazol-2-yl)sulfanyl-2-phenylacetate is sourced from PubChem (CID 60564247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).