2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate

C17H13ClO2S — CID 2732504

IUPAC2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate
SMILESO=C(OCCc1csc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO2S/c18-14-7-5-12(6-8-14)17(19)20-10-9-13-11-21-16-4-2-1-3-15(13)16/h1-8,11H,9-10H2
InChIKeyFGBKELUTAVIXSC-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.95
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate

2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate (PubChem CID 2732504) has the molecular formula C17H13ClO2S and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate
PubChem CID2732504
Molecular FormulaC17H13ClO2S
Molecular Weight316.81 g/mol
Exact Mass316.03
IUPAC Name2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate
SMILESO=C(OCCc1csc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClO2S/c18-14-7-5-12(6-8-14)17(19)20-10-9-13-11-21-16-4-2-1-3-15(13)16/h1-8,11H,9-10H2
InChIKeyFGBKELUTAVIXSC-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate?
The IUPAC name of 2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate (CID 2732504) is 2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate?
The canonical SMILES for 2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate is O=C(OCCc1csc2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate?
The InChIKey is FGBKELUTAVIXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2S/c18-14-7-5-12(6-8-14)17(19)20-10-9-13-11-21-16-4-2-1-3-15(13)16/h1-8,11H,9-10H2.
What are the key properties of 2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate?
2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate has a molecular weight of 316.81 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)ethyl 4-chlorobenzoate is sourced from PubChem (CID 2732504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).