benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C41H31N3O8S2 — CID 71063425

IUPACbenzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C\COc3ccc4nc5ccc(=O)cc-5oc4c3)C[S@](=O)[C@H]12
InChIInChI=1S/C41H31N3O8S2/c45-28-15-17-31-33(21-28)51-34-22-29(16-18-32(34)42-31)50-19-7-13-27-24-54(49)40-36(43-35(46)23-30-14-8-20-53-30)39(47)44(40)37(27)41(48)52-38(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-18,20-22,36,38,40H,19,23-24H2,(H,43,46)/b13-7-/t36-,40-,54+/m1/s1
InChIKeyFBRBTMMSZLZSNO-CJMJMCJQSA-N
MW757.85 g/mol
LogP5.53
Rot. Bonds11

About benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 71063425) has the molecular formula C41H31N3O8S2 and a molecular weight of 757.85 g/mol. Its IUPAC name is benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID71063425
Molecular FormulaC41H31N3O8S2
Molecular Weight757.85 g/mol
Exact Mass757.16
IUPAC Namebenzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C\COc3ccc4nc5ccc(=O)cc-5oc4c3)C[S@](=O)[C@H]12
InChIInChI=1S/C41H31N3O8S2/c45-28-15-17-31-33(21-28)51-34-22-29(16-18-32(34)42-31)50-19-7-13-27-24-54(49)40-36(43-35(46)23-30-14-8-20-53-30)39(47)44(40)37(27)41(48)52-38(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-18,20-22,36,38,40H,19,23-24H2,(H,43,46)/b13-7-/t36-,40-,54+/m1/s1
InChIKeyFBRBTMMSZLZSNO-CJMJMCJQSA-N
XLogP5.53
TPSA145.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.85
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 71063425) is benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=C\COc3ccc4nc5ccc(=O)cc-5oc4c3)C[S@](=O)[C@H]12.
What is the InChIKey of benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is FBRBTMMSZLZSNO-CJMJMCJQSA-N. The full InChI is InChI=1S/C41H31N3O8S2/c45-28-15-17-31-33(21-28)51-34-22-29(16-18-32(34)42-31)50-19-7-13-27-24-54(49)40-36(43-35(46)23-30-14-8-20-53-30)39(47)44(40)37(27)41(48)52-38(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-18,20-22,36,38,40H,19,23-24H2,(H,43,46)/b13-7-/t36-,40-,54+/m1/s1.
What are the key properties of benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 757.85 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (5S,6R,7R)-5,8-dioxo-3-[(Z)-3-(7-oxophenoxazin-3-yl)oxyprop-1-enyl]-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 71063425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).