benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H31N5O6S2 — CID 10842043

About benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10842043) has the molecular formula C33H31N5O6S2 and a molecular weight of 657.77 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10842043
• Molecular Formula: C33H31N5O6S2
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.17
• IUPAC Name: benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/Sc3ccc4nccn4n3)CS(=O)[C@H]12
• InChI: InChI=1S/C33H31N5O6S2/c1-33(2,3)44-32(41)35-26-29(39)38-27(31(40)43-28(21-10-6-4-7-11-21)22-12-8-5-9-13-22)23(20-46(42)30(26)38)16-19-45-25-15-14-24-34-17-18-37(24)36-25/h4-19,26,28,30H,20H2,1-3H3,(H,35,41)/b19-16+/t26-,30-,46?/m1/s1
• InChIKey: AAYXROWTASTCBE-AADCDCJKSA-N
• XLogP: 4.75
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10842043) is benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C/Sc3ccc4nccn4n3)CS(=O)[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AAYXROWTASTCBE-AADCDCJKSA-N. The full InChI is InChI=1S/C33H31N5O6S2/c1-33(2,3)44-32(41)35-26-29(39)38-27(31(40)43-28(21-10-6-4-7-11-21)22-12-8-5-9-13-22)23(20-46(42)30(26)38)16-19-45-25-15-14-24-34-17-18-37(24)36-25/h4-19,26,28,30H,20H2,1-3H3,(H,35,41)/b19-16+/t26-,30-,46?/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 657.77 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[(E)-2-imidazo[1,2-b]pyridazin-6-ylsulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10842043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).