(4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H13N3O5S2 — CID 54317360

IUPAC(4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1=C(Sc2ccccn2)S[C@H]2CC(=O)N12
InChIInChI=1S/C18H13N3O5S2/c22-14-9-15-20(14)16(18(28-15)27-13-3-1-2-8-19-13)17(23)26-10-11-4-6-12(7-5-11)21(24)25/h1-8,15H,9-10H2/t15-/m0/s1
InChIKeySPDXUKNXFJRURV-HNNXBMFYSA-N
MW415.45 g/mol
LogP3.30
Rot. Bonds6

About (4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 54317360) has the molecular formula C18H13N3O5S2 and a molecular weight of 415.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID54317360
Molecular FormulaC18H13N3O5S2
Molecular Weight415.45 g/mol
Exact Mass415.03
IUPAC Name(4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1=C(Sc2ccccn2)S[C@H]2CC(=O)N12
InChIInChI=1S/C18H13N3O5S2/c22-14-9-15-20(14)16(18(28-15)27-13-3-1-2-8-19-13)17(23)26-10-11-4-6-12(7-5-11)21(24)25/h1-8,15H,9-10H2/t15-/m0/s1
InChIKeySPDXUKNXFJRURV-HNNXBMFYSA-N
XLogP3.30
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
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'}

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Related Compounds

(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-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433217
(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 (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 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548365
(4-nitrophenyl)methyl (5R)-7-oxo-3-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154413454
(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 (5R,6R)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154477152
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
(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-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 (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 54317360) is (4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)C1=C(Sc2ccccn2)S[C@H]2CC(=O)N12.
What is the InChIKey of (4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SPDXUKNXFJRURV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H13N3O5S2/c22-14-9-15-20(14)16(18(28-15)27-13-3-1-2-8-19-13)17(23)26-10-11-4-6-12(7-5-11)21(24)25/h1-8,15H,9-10H2/t15-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 54317360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).