ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate

C14H12N2O2S — CID 4290243

IUPACethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1-c1ccccc1
InChIInChI=1S/C14H12N2O2S/c1-2-18-14(17)12-11(9-6-4-3-5-7-9)10(8-15)13(16)19-12/h3-7H,2,16H2,1H3
InChIKeyBAFIEWUWVDMVSV-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.05
Rot. Bonds3

About ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate (PubChem CID 4290243) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
PubChem CID4290243
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Nameethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1-c1ccccc1
InChIInChI=1S/C14H12N2O2S/c1-2-18-14(17)12-11(9-6-4-3-5-7-9)10(8-15)13(16)19-12/h3-7H,2,16H2,1H3
InChIKeyBAFIEWUWVDMVSV-UHFFFAOYSA-N
XLogP3.05
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
2-amino-5-methyl-4-phenylthiophene-3-carbonitrile
CID 672397
ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate
CID 143082047
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
ethyl 5-amino-4-cyano-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7895521
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
CID 58873139
ethyl 3-amino-5-methoxy-4-phenylthiophene-2-carboxylate
CID 19064926

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate (CID 4290243) is ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1-c1ccccc1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate?
The InChIKey is BAFIEWUWVDMVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-2-18-14(17)12-11(9-6-4-3-5-7-9)10(8-15)13(16)19-12/h3-7H,2,16H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate is sourced from PubChem (CID 4290243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).