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

C15H14N2O3S — CID 100766934

IUPACethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate
SMILESCCOC(=O)c1sc(OCc2ccccc2)c(C#N)c1N
InChIInChI=1S/C15H14N2O3S/c1-2-19-14(18)13-12(17)11(8-16)15(21-13)20-9-10-6-4-3-5-7-10/h3-7H,2,9,17H2,1H3
InChIKeySAPAEWXQOUBEBH-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.96
Rot. Bonds5

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

ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate (PubChem CID 100766934) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate
PubChem CID100766934
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Nameethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate
SMILESCCOC(=O)c1sc(OCc2ccccc2)c(C#N)c1N
InChIInChI=1S/C15H14N2O3S/c1-2-19-14(18)13-12(17)11(8-16)15(21-13)20-9-10-6-4-3-5-7-10/h3-7H,2,9,17H2,1H3
InChIKeySAPAEWXQOUBEBH-UHFFFAOYSA-N
XLogP2.96
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
diethyl 3-hydroxy-4-phenylmethoxythiophene-2,5-dicarboxylate
CID 54676787
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
ethyl 3-amino-5-methoxy-4-phenylthiophene-2-carboxylate
CID 19064926
ethyl 1-amino-4-cyanothieno[2,3-b]indolizine-2-carboxylate
CID 10016778
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate
CID 1486818
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate (CID 100766934) is ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate is CCOC(=O)c1sc(OCc2ccccc2)c(C#N)c1N.
What is the InChIKey of ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate?
The InChIKey is SAPAEWXQOUBEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-2-19-14(18)13-12(17)11(8-16)15(21-13)20-9-10-6-4-3-5-7-10/h3-7H,2,9,17H2,1H3.
What are the key properties of ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate?
ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate is sourced from PubChem (CID 100766934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).