ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

C12H17NO2S — CID 58256114

IUPACethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sccc2CC1C
InChIInChI=1S/C12H17NO2S/c1-3-15-12(14)13-6-4-11-10(5-7-16-11)8-9(13)2/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyYOTJMXWREWYMQZ-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.69
Rot. Bonds1

About ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 58256114) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID58256114
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sccc2CC1C
InChIInChI=1S/C12H17NO2S/c1-3-15-12(14)13-6-4-11-10(5-7-16-11)8-9(13)2/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyYOTJMXWREWYMQZ-UHFFFAOYSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 58256114) is ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2sccc2CC1C.
What is the InChIKey of ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is YOTJMXWREWYMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-15-12(14)13-6-4-11-10(5-7-16-11)8-9(13)2/h5,7,9H,3-4,6,8H2,1-2H3.
What are the key properties of ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 239.34 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 58256114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).