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

C25H26N4O8S2 — CID 70499161

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

(4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70499161) has the molecular formula C25H26N4O8S2 and a molecular weight of 574.64 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70499161
• Molecular Formula: C25H26N4O8S2
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.12
• IUPAC Name: (4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)N(c1cccs1)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(NC3(O)CCCCO3)CS[C@H]12
• InChI: InChI=1S/C25H26N4O8S2/c1-15(30)27(19-5-4-12-38-19)21-22(31)28-20(24(32)36-13-16-6-8-17(9-7-16)29(34)35)18(14-39-23(21)28)26-25(33)10-2-3-11-37-25/h4-9,12,21,23,26,33H,2-3,10-11,13-14H2,1H3/t21-,23-,25?/m1/s1
• InChIKey: SZSAAQACBHQBCD-HDOOXHBUSA-N
• XLogP: 2.68
• TPSA: 151.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70499161) is (4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)N(c1cccs1)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(NC3(O)CCCCO3)CS[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SZSAAQACBHQBCD-HDOOXHBUSA-N. The full InChI is InChI=1S/C25H26N4O8S2/c1-15(30)27(19-5-4-12-38-19)21-22(31)28-20(24(32)36-13-16-6-8-17(9-7-16)29(34)35)18(14-39-23(21)28)26-25(33)10-2-3-11-37-25/h4-9,12,21,23,26,33H,2-3,10-11,13-14H2,1H3/t21-,23-,25?/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 574.64 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-[(2-hydroxyoxan-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70499161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).