benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate

C18H15NO4S — CID 54494614

IUPACbenzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate
SMILESO=C(OCc1ccccc1)C(=C1CN2C(=O)CC2O1)c1ccsc1
InChIInChI=1S/C18H15NO4S/c20-15-8-16-19(15)9-14(23-16)17(13-6-7-24-11-13)18(21)22-10-12-4-2-1-3-5-12/h1-7,11,16H,8-10H2
InChIKeyXYDZOAHWRDIDPL-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.79
Rot. Bonds4

About benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate

benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate (PubChem CID 54494614) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate.

Molecular Properties

Compound Namebenzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate
PubChem CID54494614
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Namebenzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate
SMILESO=C(OCc1ccccc1)C(=C1CN2C(=O)CC2O1)c1ccsc1
InChIInChI=1S/C18H15NO4S/c20-15-8-16-19(15)9-14(23-16)17(13-6-7-24-11-13)18(21)22-10-12-4-2-1-3-5-12/h1-7,11,16H,8-10H2
InChIKeyXYDZOAHWRDIDPL-UHFFFAOYSA-N
XLogP2.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate with MolForge

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Related Compounds

benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70589039
benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70590733
benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate
CID 70570164
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
benzhydryl (2R)-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 67717218
(2S)-2-amino-3-[(5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]-3-phenylmethoxypropanoic acid
CID 11779889
benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 123501088
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 70345313
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435036

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate?
The IUPAC name of benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate (CID 54494614) is benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate.
What is the SMILES notation for benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate?
The canonical SMILES for benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate is O=C(OCc1ccccc1)C(=C1CN2C(=O)CC2O1)c1ccsc1.
What is the InChIKey of benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate?
The InChIKey is XYDZOAHWRDIDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c20-15-8-16-19(15)9-14(23-16)17(13-6-7-24-11-13)18(21)22-10-12-4-2-1-3-5-12/h1-7,11,16H,8-10H2.
What are the key properties of benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate?
benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate has a molecular weight of 341.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate is sourced from PubChem (CID 54494614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).