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

C13H19NO2S2 — CID 58256117

IUPACethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc(SCC)sc2CC1
InChIInChI=1S/C13H19NO2S2/c1-3-16-13(15)14-7-5-10-9-12(17-4-2)18-11(10)6-8-14/h9H,3-8H2,1-2H3
InChIKeyQFQDGVVPLZYBRM-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.42
Rot. Bonds3

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

ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 58256117) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID58256117
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Nameethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc(SCC)sc2CC1
InChIInChI=1S/C13H19NO2S2/c1-3-16-13(15)14-7-5-10-9-12(17-4-2)18-11(10)6-8-14/h9H,3-8H2,1-2H3
InChIKeyQFQDGVVPLZYBRM-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 58256117) is ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2cc(SCC)sc2CC1.
What is the InChIKey of ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is QFQDGVVPLZYBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-3-16-13(15)14-7-5-10-9-12(17-4-2)18-11(10)6-8-14/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 285.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 58256117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).