(4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate

C16H15NO2S — CID 7801098

IUPAC(4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)OCc2ccc(C#N)cc2)sc1C
InChIInChI=1S/C16H15NO2S/c1-3-14-8-15(20-11(14)2)16(18)19-10-13-6-4-12(9-17)5-7-13/h4-8H,3,10H2,1-2H3
InChIKeyOJQJSBRTUDYGEU-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.85
Rot. Bonds4

About (4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate

(4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate (PubChem CID 7801098) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate
PubChem CID7801098
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name(4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)OCc2ccc(C#N)cc2)sc1C
InChIInChI=1S/C16H15NO2S/c1-3-14-8-15(20-11(14)2)16(18)19-10-13-6-4-12(9-17)5-7-13/h4-8H,3,10H2,1-2H3
InChIKeyOJQJSBRTUDYGEU-UHFFFAOYSA-N
XLogP3.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847482
2H-benzotriazol-5-ylmethyl 4-ethyl-5-methylthiophene-2-carboxylate
CID 86893334
(4-cyanophenyl)methyl 4-ethylthiadiazole-5-carboxylate
CID 8534679
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
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CID 60665494
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(4-cyanophenyl)methyl 5-amino-2-methylpyridine-3-carboxylate
CID 61323202
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate (CID 7801098) is (4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate is CCc1cc(C(=O)OCc2ccc(C#N)cc2)sc1C.
What is the InChIKey of (4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate?
The InChIKey is OJQJSBRTUDYGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-3-14-8-15(20-11(14)2)16(18)19-10-13-6-4-12(9-17)5-7-13/h4-8H,3,10H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate?
(4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-ethyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7801098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).