tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate

C12H14BrNO5S2 — CID 170317880

IUPACtert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)c2cc(Br)sc2C1=O
InChIInChI=1S/C12H14BrNO5S2/c1-12(2,3)19-11(16)14-4-5-21(17,18)7-6-8(13)20-9(7)10(14)15/h6H,4-5H2,1-3H3
InChIKeyUOGJJYFTMDEFSY-UHFFFAOYSA-N
MW396.28 g/mol
LogP2.68
Rot. Bonds

About tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate

tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate (PubChem CID 170317880) has the molecular formula C12H14BrNO5S2 and a molecular weight of 396.28 g/mol. Its IUPAC name is tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate
PubChem CID170317880
Molecular FormulaC12H14BrNO5S2
Molecular Weight396.28 g/mol
Exact Mass394.95
IUPAC Nametert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)c2cc(Br)sc2C1=O
InChIInChI=1S/C12H14BrNO5S2/c1-12(2,3)19-11(16)14-4-5-21(17,18)7-6-8(13)20-9(7)10(14)15/h6H,4-5H2,1-3H3
InChIKeyUOGJJYFTMDEFSY-UHFFFAOYSA-N
XLogP2.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate?
The IUPAC name of tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate (CID 170317880) is tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)c2cc(Br)sc2C1=O.
What is the InChIKey of tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate?
The InChIKey is UOGJJYFTMDEFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S2/c1-12(2,3)19-11(16)14-4-5-21(17,18)7-6-8(13)20-9(7)10(14)15/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate?
tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate has a molecular weight of 396.28 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate is sourced from PubChem (CID 170317880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).