ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate

C14H12ClNO2S — CID 3364637

IUPACethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)Cc1csc2ccc(Cl)cc12
InChIInChI=1S/C14H12ClNO2S/c1-2-18-14(17)9(7-16)5-10-8-19-13-4-3-11(15)6-12(10)13/h3-4,6,8-9H,2,5H2,1H3
InChIKeyHILRSOBMJJEIPB-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.80
Rot. Bonds4

About ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate

ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate (PubChem CID 3364637) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate
PubChem CID3364637
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Nameethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate
SMILESCCOC(=O)C(C#N)Cc1csc2ccc(Cl)cc12
InChIInChI=1S/C14H12ClNO2S/c1-2-18-14(17)9(7-16)5-10-8-19-13-4-3-11(15)6-12(10)13/h3-4,6,8-9H,2,5H2,1H3
InChIKeyHILRSOBMJJEIPB-UHFFFAOYSA-N
XLogP3.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate?
The IUPAC name of ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate (CID 3364637) is ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate.
What is the SMILES notation for ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate?
The canonical SMILES for ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate is CCOC(=O)C(C#N)Cc1csc2ccc(Cl)cc12.
What is the InChIKey of ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate?
The InChIKey is HILRSOBMJJEIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-2-18-14(17)9(7-16)5-10-8-19-13-4-3-11(15)6-12(10)13/h3-4,6,8-9H,2,5H2,1H3.
What are the key properties of ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate?
ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate has a molecular weight of 293.78 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate is sourced from PubChem (CID 3364637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).