benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate

C21H20N2O4S — CID 70570164

IUPACbenzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate
SMILESO=C(Nc1ccc(SC/C=C2\CN3C(=O)C[C@H]3O2)cc1)OCc1ccccc1
InChIInChI=1S/C21H20N2O4S/c24-19-12-20-23(19)13-17(27-20)10-11-28-18-8-6-16(7-9-18)22-21(25)26-14-15-4-2-1-3-5-15/h1-10,20H,11-14H2,(H,22,25)/b17-10+/t20-/m1/s1
InChIKeyQUGXZLXGPYQYCP-OTJDAXFFSA-N
MW396.47 g/mol
LogP4.00
Rot. Bonds6

About benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate

benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate (PubChem CID 70570164) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate
PubChem CID70570164
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namebenzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate
SMILESO=C(Nc1ccc(SC/C=C2\CN3C(=O)C[C@H]3O2)cc1)OCc1ccccc1
InChIInChI=1S/C21H20N2O4S/c24-19-12-20-23(19)13-17(27-20)10-11-28-18-8-6-16(7-9-18)22-21(25)26-14-15-4-2-1-3-5-15/h1-10,20H,11-14H2,(H,22,25)/b17-10+/t20-/m1/s1
InChIKeyQUGXZLXGPYQYCP-OTJDAXFFSA-N
XLogP4.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2E)-2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70589039
benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate
CID 58978058
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]carbamate
CID 110666721
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl 2-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-thiophen-3-ylacetate
CID 54494614
4-[4-(phenylmethoxycarbonylamino)phenoxy]piperidine-1-carboxylic acid
CID 18536514
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
benzyl N-(1-ethyl-6-oxo-3-pyridinyl)carbamate
CID 130157687
[4-(phenylmethoxycarbonylamino)phenyl] cyclopropanecarboxylate
CID 67154778

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate?
The IUPAC name of benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate (CID 70570164) is benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate?
The canonical SMILES for benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate is O=C(Nc1ccc(SC/C=C2\CN3C(=O)C[C@H]3O2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate?
The InChIKey is QUGXZLXGPYQYCP-OTJDAXFFSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-19-12-20-23(19)13-17(27-20)10-11-28-18-8-6-16(7-9-18)22-21(25)26-14-15-4-2-1-3-5-15/h1-10,20H,11-14H2,(H,22,25)/b17-10+/t20-/m1/s1.
What are the key properties of benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate?
benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate has a molecular weight of 396.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(2E)-2-[(5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]ethyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 70570164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).