(4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H20N4O6S2 — CID 22828889

About (4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22828889) has the molecular formula C24H20N4O6S2 and a molecular weight of 524.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22828889
• Molecular Formula: C24H20N4O6S2
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.08
• IUPAC Name: (4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(CNc1csc2ccccc12)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@@H]12
• InChI: InChI=1S/C24H20N4O6S2/c29-20(11-25-17-13-36-19-4-2-1-3-16(17)19)26-21-22(30)27-18(9-10-35-23(21)27)24(31)34-12-14-5-7-15(8-6-14)28(32)33/h1-9,13,21,23,25H,10-12H2,(H,26,29)/t21?,23-/m0/s1
• InChIKey: FTUDXRQRXQKRDS-YANBTOMASA-N
• XLogP: 3.25
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22828889) is (4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(CNc1csc2ccccc12)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FTUDXRQRXQKRDS-YANBTOMASA-N. The full InChI is InChI=1S/C24H20N4O6S2/c29-20(11-25-17-13-36-19-4-2-1-3-16(17)19)26-21-22(30)27-18(9-10-35-23(21)27)24(31)34-12-14-5-7-15(8-6-14)28(32)33/h1-9,13,21,23,25H,10-12H2,(H,26,29)/t21?,23-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6S)-7-[[2-(1-benzothiophen-3-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22828889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).