(4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H18N2O6S — CID 70525034

IUPAC(4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)CC2C1
InChIInChI=1S/C17H18N2O6S/c1-24-6-7-26-14-8-13-9-15(20)18(13)16(14)17(21)25-10-11-2-4-12(5-3-11)19(22)23/h2-5,13H,6-10H2,1H3
InChIKeyBOIQQYABLFNUPB-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.23
Rot. Bonds8

About (4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70525034) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70525034
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name(4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)CC2C1
InChIInChI=1S/C17H18N2O6S/c1-24-6-7-26-14-8-13-9-15(20)18(13)16(14)17(21)25-10-11-2-4-12(5-3-11)19(22)23/h2-5,13H,6-10H2,1H3
InChIKeyBOIQQYABLFNUPB-UHFFFAOYSA-N
XLogP2.23
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate 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

(4-nitrophenyl)methyl 3-(2-carbamoyloxypropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525604
(4-nitrophenyl)methyl 3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20526341
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
(4-nitrophenyl)methyl 3-(cyclohexylsulfanylmethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154130312
(4-nitrophenyl)methyl (5R)-3-(4-methyltriazol-1-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131715753
(4-nitrophenyl)methyl (5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57088710
(4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[methoxycarbonyl(methyl)amino]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14581256
(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 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151223486
(4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70534277
(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 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70525034) is (4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)CC2C1.
What is the InChIKey of (4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BOIQQYABLFNUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-24-6-7-26-14-8-13-9-15(20)18(13)16(14)17(21)25-10-11-2-4-12(5-3-11)19(22)23/h2-5,13H,6-10H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70525034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).