ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate

C20H18O2S — CID 134944783

IUPACethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cscc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H18O2S/c1-2-22-20(21)12-18-13-23-14-19(18)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3
InChIKeyPBCADEAYBRZLFJ-UHFFFAOYSA-N
MW322.43 g/mol
LogP5.19
Rot. Bonds5

About ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate

ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate (PubChem CID 134944783) has the molecular formula C20H18O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate
PubChem CID134944783
Molecular FormulaC20H18O2S
Molecular Weight322.43 g/mol
Exact Mass322.10
IUPAC Nameethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cscc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H18O2S/c1-2-22-20(21)12-18-13-23-14-19(18)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3
InChIKeyPBCADEAYBRZLFJ-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate (CID 134944783) is ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate is CCOC(=O)Cc1cscc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate?
The InChIKey is PBCADEAYBRZLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2S/c1-2-22-20(21)12-18-13-23-14-19(18)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3.
What are the key properties of ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate?
ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate has a molecular weight of 322.43 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-phenylphenyl)thiophen-3-yl]acetate is sourced from PubChem (CID 134944783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).