(4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate

C14H11NO2S — CID 2375912

IUPAC(4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C14H11NO2S/c1-10-6-7-18-13(10)14(16)17-9-12-4-2-11(8-15)3-5-12/h2-7H,9H2,1H3
InChIKeyNRMBIEJQKGNXMW-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.29
Rot. Bonds3

About (4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate

(4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate (PubChem CID 2375912) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate
PubChem CID2375912
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name(4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C14H11NO2S/c1-10-6-7-18-13(10)14(16)17-9-12-4-2-11(8-15)3-5-12/h2-7H,9H2,1H3
InChIKeyNRMBIEJQKGNXMW-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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Related Compounds

(2-Cyanophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 3616687
3-(4-(Methoxycarbonyl)phenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1p)
CID 129012596
2-(4-Ethylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 902762
2-(4-Methylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 1218091
Methyl 4-cyano-5-(propylthio)-3-(2-thienyl)thiophene-2-carboxylate
CID 2819394
Ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate
CID 4047977
Methyl 5-p-tolylthiophene-2-carboxylate
CID 2760113
Methyl 4-(3-thienyl)benzoate
CID 4130332
Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate
CID 816702
Methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate
CID 2351242
Ethyl 3-(4-tert-butylphenyl)-4-cyano-5-(methylthio)thiophene-2-carboxylate
CID 44416703
Ethyl 3-thiophen-3-ylbenzoate
CID 162662238

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate (CID 2375912) is (4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate?
The InChIKey is NRMBIEJQKGNXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-10-6-7-18-13(10)14(16)17-9-12-4-2-11(8-15)3-5-12/h2-7H,9H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 3-methylthiophene-2-carboxylate?
(4-cyanophenyl)methyl 3-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 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2375912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).