ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate

C12H10N2O2S — CID 10848005

IUPACethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(C#N)cc2c1N
InChIInChI=1S/C12H10N2O2S/c1-2-16-12(15)11-10(14)8-5-7(6-13)3-4-9(8)17-11/h3-5H,2,14H2,1H3
InChIKeyVMSMNHZBYKNZJS-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.53
Rot. Bonds2

About ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate

ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate (PubChem CID 10848005) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate
PubChem CID10848005
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Nameethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(C#N)cc2c1N
InChIInChI=1S/C12H10N2O2S/c1-2-16-12(15)11-10(14)8-5-7(6-13)3-4-9(8)17-11/h3-5H,2,14H2,1H3
InChIKeyVMSMNHZBYKNZJS-UHFFFAOYSA-N
XLogP2.53
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-acetyl-3-amino-1-benzothiophene-2-carboxylate
CID 116646160
ethyl 3-amino-6-oxidothieno[2,3-c]pyridin-6-ium-2-carboxylate
CID 176891775
ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
CID 71235439
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate
CID 15321207
ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate
CID 10588651
ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate
CID 11484505

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate (CID 10848005) is ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(C#N)cc2c1N.
What is the InChIKey of ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate?
The InChIKey is VMSMNHZBYKNZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-2-16-12(15)11-10(14)8-5-7(6-13)3-4-9(8)17-11/h3-5H,2,14H2,1H3.
What are the key properties of ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate?
ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate has a molecular weight of 246.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 10848005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).