benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H22N4O3S2 — CID 139780121

About benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139780121) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139780121
• Molecular Formula: C25H22N4O3S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.11
• IUPAC Name: benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(S/C=C\c3cn[nH]c3)CS[C@H]12
• InChI: InChI=1S/C25H22N4O3S2/c26-20-23(30)29-21(19(15-34-24(20)29)33-12-11-16-13-27-28-14-16)25(31)32-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,22,24H,15,26H2,(H,27,28)/b12-11-/t20-,24-/m1/s1
• InChIKey: TXLAJLZQMNFNOI-KFXIMNKMSA-N
• XLogP: 3.90
• TPSA: 101.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139780121) is benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(S/C=C\c3cn[nH]c3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is TXLAJLZQMNFNOI-KFXIMNKMSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c26-20-23(30)29-21(19(15-34-24(20)29)33-12-11-16-13-27-28-14-16)25(31)32-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,22,24H,15,26H2,(H,27,28)/b12-11-/t20-,24-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 490.61 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-amino-8-oxo-3-[(Z)-2-(1H-pyrazol-4-yl)ethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139780121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).