(E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C15H15NO4S2 — CID 71809390

IUPAC(E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CC(S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C15H15NO4S2/c17-15(6-5-13-4-2-8-21-13)16-9-14(10-16)22(18,19)11-12-3-1-7-20-12/h1-8,14H,9-11H2/b6-5+
InChIKeyAUQCFGGOYFSUBC-AATRIKPKSA-N
MW337.42 g/mol
LogP2.18
Rot. Bonds5

About (E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 71809390) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID71809390
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Name(E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CC(S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C15H15NO4S2/c17-15(6-5-13-4-2-8-21-13)16-9-14(10-16)22(18,19)11-12-3-1-7-20-12/h1-8,14H,9-11H2/b6-5+
InChIKeyAUQCFGGOYFSUBC-AATRIKPKSA-N
XLogP2.18
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one
CID 90594584
N-tert-butyl-3-(furan-2-ylmethylsulfonyl)azetidine-1-carboxamide
CID 90594685
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone
CID 90594657
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3,3-diphenylpropan-1-one
CID 71809429
[(1R)-cyclohex-3-en-1-yl]-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]methanone
CID 97427527
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-5-phenylpentane-1,5-dione
CID 71809402
4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594430
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 90594579
(2,4-dichlorophenyl)-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]methanone
CID 90594622
(E)-1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 72696380
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 71809390) is (E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CC(S(=O)(=O)Cc2ccco2)C1.
What is the InChIKey of (E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is AUQCFGGOYFSUBC-AATRIKPKSA-N. The full InChI is InChI=1S/C15H15NO4S2/c17-15(6-5-13-4-2-8-21-13)16-9-14(10-16)22(18,19)11-12-3-1-7-20-12/h1-8,14H,9-11H2/b6-5+.
What are the key properties of (E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 337.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 71809390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).