(4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H22BrN3O7S — CID 70543068

IUPAC(4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2S/C1=C(\C)Br
InChIInChI=1S/C25H22BrN3O7S/c1-14-21(25(32)36-12-16-8-10-17(11-9-16)29(33)34)28-23(31)20(24(28)37-22(14)15(2)26)27-19(30)13-35-18-6-4-3-5-7-18/h3-11,20,24H,12-13H2,1-2H3,(H,27,30)/b22-15+/t20?,24-/m1/s1
InChIKeyFSNVHRARMMFPSB-AWAQWICYSA-N
MW588.44 g/mol
LogP4.02
Rot. Bonds8

About (4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70543068) has the molecular formula C25H22BrN3O7S and a molecular weight of 588.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70543068
Molecular FormulaC25H22BrN3O7S
Molecular Weight588.44 g/mol
Exact Mass587.04
IUPAC Name(4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2S/C1=C(\C)Br
InChIInChI=1S/C25H22BrN3O7S/c1-14-21(25(32)36-12-16-8-10-17(11-9-16)29(33)34)28-23(31)20(24(28)37-22(14)15(2)26)27-19(30)13-35-18-6-4-3-5-7-18/h3-11,20,24H,12-13H2,1-2H3,(H,27,30)/b22-15+/t20?,24-/m1/s1
InChIKeyFSNVHRARMMFPSB-AWAQWICYSA-N
XLogP4.02
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-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 (6S)-4-(2-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54204465
(4-nitrophenyl)methyl (6S,7R)-3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70451446
(4-nitrophenyl)methyl (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54381340
(4-nitrophenyl)methyl (6R)-3-(acetyloxymethyl)-4-(formyloxymethylidene)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 150533723
(4-nitrophenyl)methyl (6S)-3-(chloromethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22798941
(4-nitrophenyl)methyl (6R)-3-(iodomethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70501390
(4-nitrophenyl)methyl (6S)-3-(iodomethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22798943
(4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54501144
(4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22798048
(4-nitrophenyl)methyl (6S)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22811450
(4-nitrophenyl)methyl (2R,6R,7R)-3-methylidene-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13264490
(4-nitrophenyl)methyl 3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 20527715

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70543068) is (4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2S/C1=C(\C)Br.
What is the InChIKey of (4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is FSNVHRARMMFPSB-AWAQWICYSA-N. The full InChI is InChI=1S/C25H22BrN3O7S/c1-14-21(25(32)36-12-16-8-10-17(11-9-16)29(33)34)28-23(31)20(24(28)37-22(14)15(2)26)27-19(30)13-35-18-6-4-3-5-7-18/h3-11,20,24H,12-13H2,1-2H3,(H,27,30)/b22-15+/t20?,24-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 588.44 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4E,6R)-4-(1-bromoethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70543068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).