(4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H17N3O7S2 — CID 54548276

IUPAC(4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1
InChIInChI=1S/C21H17N3O7S2/c25-9-13-11-33-20-17(22-16(26)8-15-2-1-7-32-15)19(27)23(20)18(13)21(28)31-10-12-3-5-14(6-4-12)24(29)30/h1-7,9,17,20H,8,10-11H2,(H,22,26)/t17-,20+/m1/s1
InChIKeyZICNPVSICBQRIV-XLIONFOSSA-N
MW487.52 g/mol
LogP1.80
Rot. Bonds8

About (4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54548276) has the molecular formula C21H17N3O7S2 and a molecular weight of 487.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54548276
Molecular FormulaC21H17N3O7S2
Molecular Weight487.52 g/mol
Exact Mass487.05
IUPAC Name(4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1
InChIInChI=1S/C21H17N3O7S2/c25-9-13-11-33-20-17(22-16(26)8-15-2-1-7-32-15)19(27)23(20)18(13)21(28)31-10-12-3-5-14(6-4-12)24(29)30/h1-7,9,17,20H,8,10-11H2,(H,22,26)/t17-,20+/m1/s1
InChIKeyZICNPVSICBQRIV-XLIONFOSSA-N
XLogP1.80
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (6R,7R)-3-chloro-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12918654
(4-nitrophenyl)methyl (6R,7R)-8-oxo-3-(oxolan-2-ylideneamino)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131714475
(4-nitrophenyl)methyl (4Z,6R)-3-(acetyloxymethyl)-4-(hydroxymethylidene)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70542412
(4-nitrophenyl)methyl (6R)-7-[[2-(2-formyloxyphenyl)acetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88824018
(4-nitrophenyl)methyl (6S)-3-morpholin-4-yl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54116311
(4-nitrophenyl)methyl (6R)-7-(butanoylamino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154414291
(4-nitrophenyl)methyl (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54438019
(4-nitrophenyl)methyl (6S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54079747
(4-nitrophenyl)methyl (6R)-3-(dimethylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632488
(4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 88836924
O-[(4-nitrophenyl)methyl] (6R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 131716168
(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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54548276) is (4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1.
What is the InChIKey of (4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZICNPVSICBQRIV-XLIONFOSSA-N. The full InChI is InChI=1S/C21H17N3O7S2/c25-9-13-11-33-20-17(22-16(26)8-15-2-1-7-32-15)19(27)23(20)18(13)21(28)31-10-12-3-5-14(6-4-12)24(29)30/h1-7,9,17,20H,8,10-11H2,(H,22,26)/t17-,20+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6S,7R)-3-formyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54548276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).