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

C14H21NO3S — CID 90632266

IUPACtert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C14H21NO3S/c1-14(2,3)18-13(16)15-7-6-12(19-10-8-15)11-5-4-9-17-11/h4-5,9,12H,6-8,10H2,1-3H3
InChIKeyMVFYCFFEBHSKOV-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.69
Rot. Bonds1

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

tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate (PubChem CID 90632266) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
PubChem CID90632266
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Nametert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C14H21NO3S/c1-14(2,3)18-13(16)15-7-6-12(19-10-8-15)11-5-4-9-17-11/h4-5,9,12H,6-8,10H2,1-3H3
InChIKeyMVFYCFFEBHSKOV-UHFFFAOYSA-N
XLogP3.69
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]piperidine-1-carboxylate
CID 90632284
[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 90632335
oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632364
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 90632280
1-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878837
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(2-methylphenoxy)ethanone
CID 99878838
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-iodophenyl)methanone
CID 90632143
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 90632221
N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-1,4-thiazepane-4-carboxamide
CID 90632425
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 90632257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate (CID 90632266) is tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCSC(c2ccco2)CC1.
What is the InChIKey of tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate?
The InChIKey is MVFYCFFEBHSKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(2,3)18-13(16)15-7-6-12(19-10-8-15)11-5-4-9-17-11/h4-5,9,12H,6-8,10H2,1-3H3.
What are the key properties of tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate?
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate has a molecular weight of 283.39 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 90632266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).