benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate

C29H27F3N2O8S2 — CID 19038879

IUPACbenzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
SMILESCC1(/C=C/C[n+]2ccccc2)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)CC2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H27N2O5S.CHF3O3S/c1-28(16-11-19-29-17-9-4-10-18-29)26(30-23(31)20-24(30)36(28,33)34)27(32)35-25(21-12-5-2-6-13-21)22-14-7-3-8-15-22;2-1(3,4)8(5,6)7/h2-18,24-26H,19-20H2,1H3;(H,5,6,7)/q+1;/p-1/b16-11+;
InChIKeyGUOLGICLTSPLIX-YFMOEUEHSA-M
MW652.67 g/mol
LogP3.03
Rot. Bonds7

About benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate

benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate (PubChem CID 19038879) has the molecular formula C29H27F3N2O8S2 and a molecular weight of 652.67 g/mol. Its IUPAC name is benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
PubChem CID19038879
Molecular FormulaC29H27F3N2O8S2
Molecular Weight652.67 g/mol
Exact Mass652.12
IUPAC Namebenzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
SMILESCC1(/C=C/C[n+]2ccccc2)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)CC2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H27N2O5S.CHF3O3S/c1-28(16-11-19-29-17-9-4-10-18-29)26(30-23(31)20-24(30)36(28,33)34)27(32)35-25(21-12-5-2-6-13-21)22-14-7-3-8-15-22;2-1(3,4)8(5,6)7/h2-18,24-26H,19-20H2,1H3;(H,5,6,7)/q+1;/p-1/b16-11+;
InChIKeyGUOLGICLTSPLIX-YFMOEUEHSA-M
XLogP3.03
TPSA141.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.67
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate with MolForge

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Related Compounds

(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate
CID 10838633
benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
CID 11802892
benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57097365
benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70530749
benzhydryl (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
CID 10818836
2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 10836965
benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430724
benzhydryl (2S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135001844
benzhydryl (2R,5S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 133109033
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57083513
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873171
sodium (2S,3S,5R)-3-methyl-3-[(Z)-2-(1,2-oxazol-5-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23673329

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate?
The IUPAC name of benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate (CID 19038879) is benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate is CC1(/C=C/C[n+]2ccccc2)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)CC2S1(=O)=O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate?
The InChIKey is GUOLGICLTSPLIX-YFMOEUEHSA-M. The full InChI is InChI=1S/C28H27N2O5S.CHF3O3S/c1-28(16-11-19-29-17-9-4-10-18-29)26(30-23(31)20-24(30)36(28,33)34)27(32)35-25(21-12-5-2-6-13-21)22-14-7-3-8-15-22;2-1(3,4)8(5,6)7/h2-18,24-26H,19-20H2,1H3;(H,5,6,7)/q+1;/p-1/b16-11+;.
What are the key properties of benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate?
benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate has a molecular weight of 652.67 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 19038879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).