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

C13H13NO2S — CID 838333

IUPACethyl 3-amino-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1N
InChIInChI=1S/C13H13NO2S/c1-2-16-13(15)12-10(14)8-11(17-12)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
InChIKeyALFMTFUIVUKCCM-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.17
Rot. Bonds3

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

ethyl 3-amino-5-phenylthiophene-2-carboxylate (PubChem CID 838333) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is ethyl 3-amino-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-phenylthiophene-2-carboxylate
PubChem CID838333
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Nameethyl 3-amino-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1N
InChIInChI=1S/C13H13NO2S/c1-2-16-13(15)12-10(14)8-11(17-12)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
InChIKeyALFMTFUIVUKCCM-UHFFFAOYSA-N
XLogP3.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-phenylthiophene-2-carboxylate (CID 838333) is ethyl 3-amino-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1N.
What is the InChIKey of ethyl 3-amino-5-phenylthiophene-2-carboxylate?
The InChIKey is ALFMTFUIVUKCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-2-16-13(15)12-10(14)8-11(17-12)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3.
What are the key properties of ethyl 3-amino-5-phenylthiophene-2-carboxylate?
ethyl 3-amino-5-phenylthiophene-2-carboxylate has a molecular weight of 247.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 838333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).