tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate

C14H20BrNO2S2 — CID 22276386

IUPACtert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC(c2ccc(Br)s2)CC1
InChIInChI=1S/C14H20BrNO2S2/c1-14(2,3)18-13(17)16-7-6-10(19-9-8-16)11-4-5-12(15)20-11/h4-5,10H,6-9H2,1-3H3
InChIKeyIGIHVNAFGFTHLW-UHFFFAOYSA-N
MW378.36 g/mol
LogP4.93
Rot. Bonds1

About tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate

tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate (PubChem CID 22276386) has the molecular formula C14H20BrNO2S2 and a molecular weight of 378.36 g/mol. Its IUPAC name is tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate
PubChem CID22276386
Molecular FormulaC14H20BrNO2S2
Molecular Weight378.36 g/mol
Exact Mass377.01
IUPAC Nametert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC(c2ccc(Br)s2)CC1
InChIInChI=1S/C14H20BrNO2S2/c1-14(2,3)18-13(17)16-7-6-10(19-9-8-16)11-4-5-12(15)20-11/h4-5,10H,6-9H2,1-3H3
InChIKeyIGIHVNAFGFTHLW-UHFFFAOYSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate with MolForge

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Related Compounds

tert-butyl 2-bromo-4H,5H,6H,7H,8H-thieno[3,2-c]azepine-5-carboxylate
CID 138040895
Ethyl 7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632758
Methyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 155511200
Ethyl 1-oxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 155549741
ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 100042081
methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
CID 145714287
tert-Butyl (2-(5-bromothiophen-2-yl)ethyl)carbamate
CID 71819660
7-(5-Bromo-2-thienyl)-4-tert-butoxycarbonylperhydro-1,4-thiazepine 1,1-dioxide
CID 22277016
Tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate
CID 58179516
Tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)piperidine-1-carboxylate
CID 58293787
Tert-butyl 4-(5-bromo-3-methylthiophen-2-yl)azepane-1-carboxylate
CID 58293805
Tert-butyl 4-(4-bromophenyl)sulfanylazepane-1-carboxylate
CID 58901726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate (CID 22276386) is tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCSC(c2ccc(Br)s2)CC1.
What is the InChIKey of tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate?
The InChIKey is IGIHVNAFGFTHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S2/c1-14(2,3)18-13(17)16-7-6-10(19-9-8-16)11-4-5-12(15)20-11/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate?
tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate has a molecular weight of 378.36 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(5-bromothiophen-2-yl)-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 22276386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).