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

C14H11NO2S — CID 2373337

IUPAC(4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCc2ccc(C#N)cc2)s1
InChIInChI=1S/C14H11NO2S/c1-10-2-7-13(18-10)14(16)17-9-12-5-3-11(8-15)4-6-12/h2-7H,9H2,1H3
InChIKeyIFXBOHAGEBSNIG-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.29
Rot. Bonds3

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

(4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate (PubChem CID 2373337) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate
PubChem CID2373337
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name(4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCc2ccc(C#N)cc2)s1
InChIInChI=1S/C14H11NO2S/c1-10-2-7-13(18-10)14(16)17-9-12-5-3-11(8-15)4-6-12/h2-7H,9H2,1H3
InChIKeyIFXBOHAGEBSNIG-UHFFFAOYSA-N
XLogP3.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate (CID 2373337) is (4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCc2ccc(C#N)cc2)s1.
What is the InChIKey of (4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate?
The InChIKey is IFXBOHAGEBSNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-10-2-7-13(18-10)14(16)17-9-12-5-3-11(8-15)4-6-12/h2-7H,9H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate?
(4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate has a molecular weight of 257.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2373337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).