ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate

C13H16N2O4S — CID 646136

IUPACethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CCCNC2=O
InChIInChI=1S/C13H16N2O4S/c1-3-19-13(18)9-8-5-4-6-14-11(17)10(8)20-12(9)15-7(2)16/h3-6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyBYICAFNFOJCWNU-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.56
Rot. Bonds3

About ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate

ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate (PubChem CID 646136) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate
PubChem CID646136
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CCCNC2=O
InChIInChI=1S/C13H16N2O4S/c1-3-19-13(18)9-8-5-4-6-14-11(17)10(8)20-12(9)15-7(2)16/h3-6H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyBYICAFNFOJCWNU-UHFFFAOYSA-N
XLogP1.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate (CID 646136) is ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c1CCCNC2=O.
What is the InChIKey of ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate?
The InChIKey is BYICAFNFOJCWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-19-13(18)9-8-5-4-6-14-11(17)10(8)20-12(9)15-7(2)16/h3-6H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate?
ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-8-oxo-4,5,6,7-tetrahydrothieno[2,3-c]azepine-3-carboxylate is sourced from PubChem (CID 646136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).