methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate

C28H29F3N4O8S2 — CID 87278806

IUPACmethyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3nccs3)CCC1CC2)c1ccc(OC)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H28N4O6S2.C2HF3O2/c1-34-21-4-3-17(13-28-21)22(29-18-7-11-37-23(18)26(33)35-2)25(32)36-20-15-30(9-5-16(20)6-10-30)14-19(31)24-27-8-12-38-24;3-2(4,5)1(6)7/h3-4,7-8,11-13,16,20,22H,5-6,9-10,14-15H2,1-2H3;(H,6,7)/t16?,20-,22?,30?;/m0./s1
InChIKeyPOADTBRDGPULMP-ANDYZDHVSA-N
MW670.69 g/mol
LogP2.88
Rot. Bonds10

About methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate

methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 87278806) has the molecular formula C28H29F3N4O8S2 and a molecular weight of 670.69 g/mol. Its IUPAC name is methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate
PubChem CID87278806
Molecular FormulaC28H29F3N4O8S2
Molecular Weight670.69 g/mol
Exact Mass670.14
IUPAC Namemethyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3nccs3)CCC1CC2)c1ccc(OC)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H28N4O6S2.C2HF3O2/c1-34-21-4-3-17(13-28-21)22(29-18-7-11-37-23(18)26(33)35-2)25(32)36-20-15-30(9-5-16(20)6-10-30)14-19(31)24-27-8-12-38-24;3-2(4,5)1(6)7/h3-4,7-8,11-13,16,20,22H,5-6,9-10,14-15H2,1-2H3;(H,6,7)/t16?,20-,22?,30?;/m0./s1
InChIKeyPOADTBRDGPULMP-ANDYZDHVSA-N
XLogP2.88
TPSA156.84 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.69
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate (CID 87278806) is methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate is COC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3nccs3)CCC1CC2)c1ccc(OC)nc1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is POADTBRDGPULMP-ANDYZDHVSA-N. The full InChI is InChI=1S/C26H28N4O6S2.C2HF3O2/c1-34-21-4-3-17(13-28-21)22(29-18-7-11-37-23(18)26(33)35-2)25(32)36-20-15-30(9-5-16(20)6-10-30)14-19(31)24-27-8-12-38-24;3-2(4,5)1(6)7/h3-4,7-8,11-13,16,20,22H,5-6,9-10,14-15H2,1-2H3;(H,6,7)/t16?,20-,22?,30?;/m0./s1.
What are the key properties of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?
methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 670.69 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87278806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).