(4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H15N3O6S2 — CID 70433217

IUPAC(4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESNC(=O)CCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2S1
InChIInChI=1S/C16H15N3O6S2/c17-11(20)5-6-26-16-14(18-12(21)7-13(18)27-16)15(22)25-8-9-1-3-10(4-2-9)19(23)24/h1-4,13H,5-8H2,(H2,17,20)/t13-/m1/s1
InChIKeyLSYJEEMVEWHJEV-CYBMUJFWSA-N
MW409.45 g/mol
LogP1.72
Rot. Bonds8

About (4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70433217) has the molecular formula C16H15N3O6S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70433217
Molecular FormulaC16H15N3O6S2
Molecular Weight409.45 g/mol
Exact Mass409.04
IUPAC Name(4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESNC(=O)CCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2S1
InChIInChI=1S/C16H15N3O6S2/c17-11(20)5-6-26-16-14(18-12(21)7-13(18)27-16)15(22)25-8-9-1-3-10(4-2-9)19(23)24/h1-4,13H,5-8H2,(H2,17,20)/t13-/m1/s1
InChIKeyLSYJEEMVEWHJEV-CYBMUJFWSA-N
XLogP1.72
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.72
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 (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-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 (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 (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54317360
(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
(5S)-3-[2-[4-[(4-nitrophenyl)methoxycarbonyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57243337
4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid
CID 70570679
(4-nitrophenyl)methyl (5R)-3-[[2-[(4-nitrophenyl)methoxycarbonyloxy]acetyl]oxymethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154413451
(4-nitrophenyl)methyl (5R)-7-oxo-3-(tetrazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70532252
(4-nitrophenyl)methyl 4-ethyl-3-methyl-8-oxo-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13316694
(4-nitrophenyl)methyl (5S)-3-(oxan-2-yloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70595734
(4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525034
(4-nitrophenyl)methyl 3-(2-carbamoyloxypropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525604

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (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) is (4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-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-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is NC(=O)CCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2S1.
What is the InChIKey of (4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is LSYJEEMVEWHJEV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15N3O6S2/c17-11(20)5-6-26-16-14(18-12(21)7-13(18)27-16)15(22)25-8-9-1-3-10(4-2-9)19(23)24/h1-4,13H,5-8H2,(H2,17,20)/t13-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70433217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).