(4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H16N2O6S2 — CID 70511154

IUPAC(4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(=Cc3ccco3)[C@H]2S1
InChIInChI=1S/C20H16N2O6S2/c1-2-29-20-16(19(24)28-11-12-5-7-13(8-6-12)22(25)26)21-17(23)15(18(21)30-20)10-14-4-3-9-27-14/h3-10,18H,2,11H2,1H3/t18-/m1/s1
InChIKeyUCLOIDQDFRAKSC-GOSISDBHSA-N
MW444.49 g/mol
LogP4.15
Rot. Bonds7

About (4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70511154) has the molecular formula C20H16N2O6S2 and a molecular weight of 444.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70511154
Molecular FormulaC20H16N2O6S2
Molecular Weight444.49 g/mol
Exact Mass444.04
IUPAC Name(4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(=Cc3ccco3)[C@H]2S1
InChIInChI=1S/C20H16N2O6S2/c1-2-29-20-16(19(24)28-11-12-5-7-13(8-6-12)22(25)26)21-17(23)15(18(21)30-20)10-14-4-3-9-27-14/h3-10,18H,2,11H2,1H3/t18-/m1/s1
InChIKeyUCLOIDQDFRAKSC-GOSISDBHSA-N
XLogP4.15
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827923
(5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56613450
(4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433217
(4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54134690
(4-nitrophenyl)methyl furan-2-carboxylate
CID 930641
(4-nitrophenyl)methyl (5R)-7-oxo-3-(3,3,3-trifluoro-2-oxopropyl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433768
(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131715231
(4-nitrophenyl)methyl (5R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70487285
(4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70550064
(4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525411
(4-nitrophenyl)methyl 3-[2-[(1-bromo-2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70589418
(4-nitrophenyl)methyl 4-ethyl-3-methyl-8-oxo-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13316694

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70511154) is (4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(=Cc3ccco3)[C@H]2S1.
What is the InChIKey of (4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is UCLOIDQDFRAKSC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16N2O6S2/c1-2-29-20-16(19(24)28-11-12-5-7-13(8-6-12)22(25)26)21-17(23)15(18(21)30-20)10-14-4-3-9-27-14/h3-10,18H,2,11H2,1H3/t18-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70511154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).