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

C14H20BrNO4S2 — CID 22277016

IUPACtert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Br)s2)S(=O)(=O)CC1
InChIInChI=1S/C14H20BrNO4S2/c1-14(2,3)20-13(17)16-7-6-11(22(18,19)9-8-16)10-4-5-12(15)21-10/h4-5,11H,6-9H2,1-3H3
InChIKeyZMZPGDNQEUNAIV-UHFFFAOYSA-N
MW410.36 g/mol
LogP3.61
Rot. Bonds1

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

tert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate (PubChem CID 22277016) has the molecular formula C14H20BrNO4S2 and a molecular weight of 410.36 g/mol. Its IUPAC name is tert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
PubChem CID22277016
Molecular FormulaC14H20BrNO4S2
Molecular Weight410.36 g/mol
Exact Mass409.00
IUPAC Nametert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Br)s2)S(=O)(=O)CC1
InChIInChI=1S/C14H20BrNO4S2/c1-14(2,3)20-13(17)16-7-6-11(22(18,19)9-8-16)10-4-5-12(15)21-10/h4-5,11H,6-9H2,1-3H3
InChIKeyZMZPGDNQEUNAIV-UHFFFAOYSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 155654440
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CID 168889596
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CID 90632838
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CID 121191464
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CID 121191531
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CID 121191656
CID 121191656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate (CID 22277016) is tert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Br)s2)S(=O)(=O)CC1.
What is the InChIKey of tert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The InChIKey is ZMZPGDNQEUNAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S2/c1-14(2,3)20-13(17)16-7-6-11(22(18,19)9-8-16)10-4-5-12(15)21-10/h4-5,11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
tert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate has a molecular weight of 410.36 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 22277016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).