ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate

C12H13NO2S — CID 87458238

IUPACethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(N)SC2C=CC=CC=C12
InChIInChI=1S/C12H13NO2S/c1-2-15-12(14)10-8-6-4-3-5-7-9(8)16-11(10)13/h3-7,9H,2,13H2,1H3
InChIKeyLVZOIQPNGZERMZ-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.89
Rot. Bonds2

About ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 87458238) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate
PubChem CID87458238
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nameethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(N)SC2C=CC=CC=C12
InChIInChI=1S/C12H13NO2S/c1-2-15-12(14)10-8-6-4-3-5-7-9(8)16-11(10)13/h3-7,9H,2,13H2,1H3
InChIKeyLVZOIQPNGZERMZ-UHFFFAOYSA-N
XLogP1.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate (CID 87458238) is ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)C1=C(N)SC2C=CC=CC=C12.
What is the InChIKey of ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is LVZOIQPNGZERMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-15-12(14)10-8-6-4-3-5-7-9(8)16-11(10)13/h3-7,9H,2,13H2,1H3.
What are the key properties of ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 235.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-8aH-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 87458238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).