ethyl 7-aminodibenzothiophene-3-carboxylate

C15H13NO2S — CID 13065121

IUPACethyl 7-aminodibenzothiophene-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1cc(N)ccc12
InChIInChI=1S/C15H13NO2S/c1-2-18-15(17)9-3-5-11-12-6-4-10(16)8-14(12)19-13(11)7-9/h3-8H,2,16H2,1H3
InChIKeyIHWZEZJLIDKXEJ-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.81
Rot. Bonds2

About ethyl 7-aminodibenzothiophene-3-carboxylate

ethyl 7-aminodibenzothiophene-3-carboxylate (PubChem CID 13065121) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl 7-aminodibenzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-aminodibenzothiophene-3-carboxylate
PubChem CID13065121
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Nameethyl 7-aminodibenzothiophene-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)sc1cc(N)ccc12
InChIInChI=1S/C15H13NO2S/c1-2-18-15(17)9-3-5-11-12-6-4-10(16)8-14(12)19-13(11)7-9/h3-8H,2,16H2,1H3
InChIKeyIHWZEZJLIDKXEJ-UHFFFAOYSA-N
XLogP3.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-aminodibenzothiophene-3-carboxylate?
The IUPAC name of ethyl 7-aminodibenzothiophene-3-carboxylate (CID 13065121) is ethyl 7-aminodibenzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 7-aminodibenzothiophene-3-carboxylate?
The canonical SMILES for ethyl 7-aminodibenzothiophene-3-carboxylate is CCOC(=O)c1ccc2c(c1)sc1cc(N)ccc12.
What is the InChIKey of ethyl 7-aminodibenzothiophene-3-carboxylate?
The InChIKey is IHWZEZJLIDKXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-2-18-15(17)9-3-5-11-12-6-4-10(16)8-14(12)19-13(11)7-9/h3-8H,2,16H2,1H3.
What are the key properties of ethyl 7-aminodibenzothiophene-3-carboxylate?
ethyl 7-aminodibenzothiophene-3-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-aminodibenzothiophene-3-carboxylate is sourced from PubChem (CID 13065121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).