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

C8H7ClN2O2S — CID 171935299

IUPACethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate
SMILESCCOC(=O)c1c(Cl)sc(N)c1C#N
InChIInChI=1S/C8H7ClN2O2S/c1-2-13-8(12)5-4(3-10)7(11)14-6(5)9/h2,11H2,1H3
InChIKeyVJWPDZCXTYAVCX-UHFFFAOYSA-N
MW230.68 g/mol
LogP2.03
Rot. Bonds2

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

ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate (PubChem CID 171935299) has the molecular formula C8H7ClN2O2S and a molecular weight of 230.68 g/mol. Its IUPAC name is ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate
PubChem CID171935299
Molecular FormulaC8H7ClN2O2S
Molecular Weight230.68 g/mol
Exact Mass229.99
IUPAC Nameethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate
SMILESCCOC(=O)c1c(Cl)sc(N)c1C#N
InChIInChI=1S/C8H7ClN2O2S/c1-2-13-8(12)5-4(3-10)7(11)14-6(5)9/h2,11H2,1H3
InChIKeyVJWPDZCXTYAVCX-UHFFFAOYSA-N
XLogP2.03
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.68
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
diethyl 5-chloro-3-methylthiophene-2,4-dicarboxylate
CID 155671928
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
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-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate
CID 8583550
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465
ethyl 3-chloro-4-cyano-5-methoxybenzoate
CID 134651004
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984
ethyl 3-chloro-2-cyanobenzoate
CID 14696600

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate?
The IUPAC name of ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate (CID 171935299) is ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate is CCOC(=O)c1c(Cl)sc(N)c1C#N.
What is the InChIKey of ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate?
The InChIKey is VJWPDZCXTYAVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2S/c1-2-13-8(12)5-4(3-10)7(11)14-6(5)9/h2,11H2,1H3.
What are the key properties of ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate?
ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate has a molecular weight of 230.68 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate is sourced from PubChem (CID 171935299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).