tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate

C12H16BrNO4S2 — CID 168889596

IUPACtert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)c2cc(Br)sc2C1
InChIInChI=1S/C12H16BrNO4S2/c1-12(2,3)18-11(15)14-4-5-20(16,17)9-6-10(13)19-8(9)7-14/h6H,4-5,7H2,1-3H3
InChIKeyRADWPXTYGLKBOC-UHFFFAOYSA-N
MW382.30 g/mol
LogP3.04
Rot. Bonds

About tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate

tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate (PubChem CID 168889596) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate
PubChem CID168889596
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Nametert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)c2cc(Br)sc2C1
InChIInChI=1S/C12H16BrNO4S2/c1-12(2,3)18-11(15)14-4-5-20(16,17)9-6-10(13)19-8(9)7-14/h6H,4-5,7H2,1-3H3
InChIKeyRADWPXTYGLKBOC-UHFFFAOYSA-N
XLogP3.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[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-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate?
The IUPAC name of tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate (CID 168889596) is tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)c2cc(Br)sc2C1.
What is the InChIKey of tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate?
The InChIKey is RADWPXTYGLKBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-12(2,3)18-11(15)14-4-5-20(16,17)9-6-10(13)19-8(9)7-14/h6H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate?
tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate has a molecular weight of 382.30 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-1,1-dioxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepine-4-carboxylate is sourced from PubChem (CID 168889596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).