ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate

C22H24O3S — CID 70813740

IUPACethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C22H24O3S/c1-5-24-21(23)19(25-22(2,3)4)18-16-13-9-10-14-17(16)26-20(18)15-11-7-6-8-12-15/h6-14,19H,5H2,1-4H3
InChIKeyUEXNYULNSZSTIV-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.99
Rot. Bonds5

About ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate

ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate (PubChem CID 70813740) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate
PubChem CID70813740
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C22H24O3S/c1-5-24-21(23)19(25-22(2,3)4)18-16-13-9-10-14-17(16)26-20(18)15-11-7-6-8-12-15/h6-14,19H,5H2,1-4H3
InChIKeyUEXNYULNSZSTIV-UHFFFAOYSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate (CID 70813740) is ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate is CCOC(=O)C(OC(C)(C)C)c1c(-c2ccccc2)sc2ccccc12.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate?
The InChIKey is UEXNYULNSZSTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3S/c1-5-24-21(23)19(25-22(2,3)4)18-16-13-9-10-14-17(16)26-20(18)15-11-7-6-8-12-15/h6-14,19H,5H2,1-4H3.
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate?
ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate has a molecular weight of 368.50 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2-phenyl-1-benzothiophen-3-yl)acetate is sourced from PubChem (CID 70813740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).