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

C13H19NO2S — CID 58256126

IUPACethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2scc(C)c2C(C)C1
InChIInChI=1S/C13H19NO2S/c1-4-16-13(15)14-6-5-11-12(9(2)7-14)10(3)8-17-11/h8-9H,4-7H2,1-3H3
InChIKeyHEWXFIHUJLXKHE-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.17
Rot. Bonds1

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

ethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 58256126) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID58256126
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2scc(C)c2C(C)C1
InChIInChI=1S/C13H19NO2S/c1-4-16-13(15)14-6-5-11-12(9(2)7-14)10(3)8-17-11/h8-9H,4-7H2,1-3H3
InChIKeyHEWXFIHUJLXKHE-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 58256126) is ethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2scc(C)c2C(C)C1.
What is the InChIKey of ethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is HEWXFIHUJLXKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-16-13(15)14-6-5-11-12(9(2)7-14)10(3)8-17-11/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 58256126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).