benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H22N2O6S2 — CID 23390128

About benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23390128) has the molecular formula C27H22N2O6S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23390128
• Molecular Formula: C27H22N2O6S2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.09
• IUPAC Name: benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSC(=O)c3ccoc3C=O)CS[C@@H]12
• InChI: InChI=1S/C27H22N2O6S2/c28-21-24(31)29-22(18(14-36-25(21)29)15-37-27(33)19-11-12-34-20(19)13-30)26(32)35-23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,21,23,25H,14-15,28H2/t21?,25-/m0/s1
• InChIKey: LOGXSTLWWOFLRS-QBGQUKIHSA-N
• XLogP: 3.79
• TPSA: 119.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23390128) is benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSC(=O)c3ccoc3C=O)CS[C@@H]12.

What is the InChIKey of benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LOGXSTLWWOFLRS-QBGQUKIHSA-N. The full InChI is InChI=1S/C27H22N2O6S2/c28-21-24(31)29-22(18(14-36-25(21)29)15-37-27(33)19-11-12-34-20(19)13-30)26(32)35-23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,21,23,25H,14-15,28H2/t21?,25-/m0/s1.

What are the key properties of benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-amino-3-[(2-formylfuran-3-carbonyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23390128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).