(4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C21H17N3O7S2 — CID 88836924

IUPAC(4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESO=C=C1CS[C@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1
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/h1-7,17-18,20H,8,10-11H2,(H,22,26)/t17?,18?,20-/m0/s1
InChIKeyUAQBCWZLLKRTHO-QLOJAFMTSA-N
MW487.52 g/mol
LogP1.47
Rot. Bonds7

About (4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 88836924) has the molecular formula C21H17N3O7S2 and a molecular weight of 487.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID88836924
Molecular FormulaC21H17N3O7S2
Molecular Weight487.52 g/mol
Exact Mass487.05
IUPAC Name(4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESO=C=C1CS[C@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1
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/h1-7,17-18,20H,8,10-11H2,(H,22,26)/t17?,18?,20-/m0/s1
InChIKeyUAQBCWZLLKRTHO-QLOJAFMTSA-N
XLogP1.47
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of (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) is (4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is O=C=C1CS[C@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is UAQBCWZLLKRTHO-QLOJAFMTSA-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/h1-7,17-18,20H,8,10-11H2,(H,22,26)/t17?,18?,20-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
(4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6S)-8-oxo-3-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 88836924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).