ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate

C19H15NO3S — CID 11484505

IUPACethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1OCc1ccccc1C#N
InChIInChI=1S/C19H15NO3S/c1-2-22-19(21)18-17(15-9-5-6-10-16(15)24-18)23-12-14-8-4-3-7-13(14)11-20/h3-10H,2,12H2,1H3
InChIKeyBEYLYNLNHKGECK-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.53
Rot. Bonds5

About ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate

ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate (PubChem CID 11484505) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate
PubChem CID11484505
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Nameethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1OCc1ccccc1C#N
InChIInChI=1S/C19H15NO3S/c1-2-22-19(21)18-17(15-9-5-6-10-16(15)24-18)23-12-14-8-4-3-7-13(14)11-20/h3-10H,2,12H2,1H3
InChIKeyBEYLYNLNHKGECK-UHFFFAOYSA-N
XLogP4.53
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate (CID 11484505) is ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1OCc1ccccc1C#N.
What is the InChIKey of ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate?
The InChIKey is BEYLYNLNHKGECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-2-22-19(21)18-17(15-9-5-6-10-16(15)24-18)23-12-14-8-4-3-7-13(14)11-20/h3-10H,2,12H2,1H3.
What are the key properties of ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate?
ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 11484505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).