methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate

C20H18O2S — CID 54449983

IUPACmethyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate
SMILESCOC(=O)c1cccc(CCc2cccc(-c3ccsc3)c2)c1
InChIInChI=1S/C20H18O2S/c1-22-20(21)18-7-3-5-16(13-18)9-8-15-4-2-6-17(12-15)19-10-11-23-14-19/h2-7,10-14H,8-9H2,1H3
InChIKeyWUGKUNDRQJQVNC-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.99
Rot. Bonds5

About methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate

methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate (PubChem CID 54449983) has the molecular formula C20H18O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate
PubChem CID54449983
Molecular FormulaC20H18O2S
Molecular Weight322.43 g/mol
Exact Mass322.10
IUPAC Namemethyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate
SMILESCOC(=O)c1cccc(CCc2cccc(-c3ccsc3)c2)c1
InChIInChI=1S/C20H18O2S/c1-22-20(21)18-7-3-5-16(13-18)9-8-15-4-2-6-17(12-15)19-10-11-23-14-19/h2-7,10-14H,8-9H2,1H3
InChIKeyWUGKUNDRQJQVNC-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-thiophen-3-ylphenyl)acetate
CID 141177375
methyl 3-propylbenzoate
CID 12861009
methyl 3-(2-aminoethyl)benzoate
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methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
methyl 3-(5-oxopentyl)benzoate
CID 13244315
3-[3-(2-methylpropyl)phenyl]thiophene
CID 20771915
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate?
The IUPAC name of methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate (CID 54449983) is methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate?
The canonical SMILES for methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate is COC(=O)c1cccc(CCc2cccc(-c3ccsc3)c2)c1.
What is the InChIKey of methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate?
The InChIKey is WUGKUNDRQJQVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2S/c1-22-20(21)18-7-3-5-16(13-18)9-8-15-4-2-6-17(12-15)19-10-11-23-14-19/h2-7,10-14H,8-9H2,1H3.
What are the key properties of methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate?
methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate has a molecular weight of 322.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate is sourced from PubChem (CID 54449983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).