1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one

C14H19NO2S — CID 90632272

IUPAC1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C14H19NO2S/c1-11(2)10-14(16)15-6-5-13(18-9-7-15)12-4-3-8-17-12/h3-4,8,10,13H,5-7,9H2,1-2H3
InChIKeyIQURGBQOKJEWFM-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.25
Rot. Bonds2

About 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one

1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one (PubChem CID 90632272) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
PubChem CID90632272
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C14H19NO2S/c1-11(2)10-14(16)15-6-5-13(18-9-7-15)12-4-3-8-17-12/h3-4,8,10,13H,5-7,9H2,1-2H3
InChIKeyIQURGBQOKJEWFM-UHFFFAOYSA-N
XLogP3.25
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2,2-dimethylpropan-1-one
CID 99878802
N-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]acetamide
CID 90632280
(E)-3-(4-chlorophenyl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 90632321
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
[1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 90632335
7-(furan-2-yl)-N-propyl-1,4-thiazepane-4-carboxamide
CID 90632439
[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
oxan-4-yl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632364
(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878861
1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
CID 90632446

Frequently Asked Questions

What is the IUPAC name of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one (CID 90632272) is 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CCSC(c2ccco2)CC1.
What is the InChIKey of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one?
The InChIKey is IQURGBQOKJEWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-11(2)10-14(16)15-6-5-13(18-9-7-15)12-4-3-8-17-12/h3-4,8,10,13H,5-7,9H2,1-2H3.
What are the key properties of 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one?
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one has a molecular weight of 265.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 90632272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).