tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate

C15H21NO2S — CID 11818317

IUPACtert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC=C1c1cccs1
InChIInChI=1S/C15H21NO2S/c1-15(2,3)18-14(17)16-10-6-4-5-8-12(16)13-9-7-11-19-13/h7-9,11H,4-6,10H2,1-3H3
InChIKeyZWUGINURSMVKHE-UHFFFAOYSA-N
MW279.40 g/mol
LogP4.51
Rot. Bonds1

About tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 11818317) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID11818317
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Nametert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC=C1c1cccs1
InChIInChI=1S/C15H21NO2S/c1-15(2,3)18-14(17)16-10-6-4-5-8-12(16)13-9-7-11-19-13/h7-9,11H,4-6,10H2,1-3H3
InChIKeyZWUGINURSMVKHE-UHFFFAOYSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 11818317) is tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC=C1c1cccs1.
What is the InChIKey of tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is ZWUGINURSMVKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-15(2,3)18-14(17)16-10-6-4-5-8-12(16)13-9-7-11-19-13/h7-9,11H,4-6,10H2,1-3H3.
What are the key properties of tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 279.40 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 11818317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).