tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate

C14H21NO2S2 — CID 90632838

IUPACtert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C14H21NO2S2/c1-14(2,3)17-13(16)15-7-6-12(19-10-8-15)11-5-4-9-18-11/h4-5,9,12H,6-8,10H2,1-3H3
InChIKeyBNQPUWXEXZIABD-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.16
Rot. Bonds1

About tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate

tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (PubChem CID 90632838) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
PubChem CID90632838
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Nametert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C14H21NO2S2/c1-14(2,3)17-13(16)15-7-6-12(19-10-8-15)11-5-4-9-18-11/h4-5,9,12H,6-8,10H2,1-3H3
InChIKeyBNQPUWXEXZIABD-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate (CID 90632838) is tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCSC(c2cccs2)CC1.
What is the InChIKey of tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
The InChIKey is BNQPUWXEXZIABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-14(2,3)17-13(16)15-7-6-12(19-10-8-15)11-5-4-9-18-11/h4-5,9,12H,6-8,10H2,1-3H3.
What are the key properties of tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate?
tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate has a molecular weight of 299.46 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-thiophen-2-yl-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 90632838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).