tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

C13H18ClNO2S — CID 57354993

IUPACtert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Cl)sc2CC1
InChIInChI=1S/C13H18ClNO2S/c1-13(2,3)17-12(16)15-6-4-9-8-11(14)18-10(9)5-7-15/h8H,4-7H2,1-3H3
InChIKeyIHJLHMIJWYWBCD-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.74
Rot. Bonds

About tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 57354993) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID57354993
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Nametert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Cl)sc2CC1
InChIInChI=1S/C13H18ClNO2S/c1-13(2,3)17-12(16)15-6-4-9-8-11(14)18-10(9)5-7-15/h8H,4-7H2,1-3H3
InChIKeyIHJLHMIJWYWBCD-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 57354993) is tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(Cl)sc2CC1.
What is the InChIKey of tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is IHJLHMIJWYWBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-13(2,3)17-12(16)15-6-4-9-8-11(14)18-10(9)5-7-15/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 287.81 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 57354993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).