ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate

C18H16O3S — CID 70813709

IUPACethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate
SMILESCCOC(=O)C(O)c1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C18H16O3S/c1-2-21-18(20)16(19)15-13-10-6-7-11-14(13)22-17(15)12-8-4-3-5-9-12/h3-11,16,19H,2H2,1H3
InChIKeyNUKHOCVOAWCGNN-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.16
Rot. Bonds4

About ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate

ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate (PubChem CID 70813709) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate
PubChem CID70813709
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Nameethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate
SMILESCCOC(=O)C(O)c1c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C18H16O3S/c1-2-21-18(20)16(19)15-13-10-6-7-11-14(13)22-17(15)12-8-4-3-5-9-12/h3-11,16,19H,2H2,1H3
InChIKeyNUKHOCVOAWCGNN-UHFFFAOYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate (CID 70813709) is ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate is CCOC(=O)C(O)c1c(-c2ccccc2)sc2ccccc12.
What is the InChIKey of ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate?
The InChIKey is NUKHOCVOAWCGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-2-21-18(20)16(19)15-13-10-6-7-11-14(13)22-17(15)12-8-4-3-5-9-12/h3-11,16,19H,2H2,1H3.
What are the key properties of ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate?
ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate has a molecular weight of 312.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(2-phenyl-1-benzothiophen-3-yl)acetate is sourced from PubChem (CID 70813709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).