ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate

C15H12N2O3S — CID 110194656

IUPACethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C(=O)c2ccccc2)c(C#N)c1N
InChIInChI=1S/C15H12N2O3S/c1-2-20-15(19)14-11(17)10(8-16)13(21-14)12(18)9-6-4-3-5-7-9/h3-7H,2,17H2,1H3
InChIKeyMPZDWDWOQGARLU-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.61
Rot. Bonds4

About ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate

ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate (PubChem CID 110194656) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
PubChem CID110194656
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Nameethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C(=O)c2ccccc2)c(C#N)c1N
InChIInChI=1S/C15H12N2O3S/c1-2-20-15(19)14-11(17)10(8-16)13(21-14)12(18)9-6-4-3-5-7-9/h3-7H,2,17H2,1H3
InChIKeyMPZDWDWOQGARLU-UHFFFAOYSA-N
XLogP2.61
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 100766934
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ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
4-amino-5-benzoyl-2-propylsulfanylthiophene-3-carbonitrile
CID 54293871
ethyl 1-amino-4-cyanothieno[2,3-b]indolizine-2-carboxylate
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ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853
4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile
CID 54069770
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
sodium 4-amino-5-benzoyl-3-ethoxycarbonylthiophene-2-thiolate
CID 42624946
4-amino-5-benzoyl-2-(2-cyanoanilino)thiophene-3-carbonitrile
CID 4275802
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate (CID 110194656) is ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(C(=O)c2ccccc2)c(C#N)c1N.
What is the InChIKey of ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate?
The InChIKey is MPZDWDWOQGARLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-2-20-15(19)14-11(17)10(8-16)13(21-14)12(18)9-6-4-3-5-7-9/h3-7H,2,17H2,1H3.
What are the key properties of ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate?
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 110194656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).