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

C26H29N4O6S2+ — CID 58557044

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
SMILESCOC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3nccs3)CCC1CC2)c1ccc(OC)nc1
InChIInChI=1S/C26H28N4O6S2/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/h3-4,7-8,11-13,16,20,22H,5-6,9-10,14-15H2,1-2H3/p+1/t16?,20-,22?,30?/m0/s1
InChIKeyKFOCBOIPAFWDBA-VPSNGFPBSA-O
MW557.67 g/mol
LogP3.58
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

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 (PubChem CID 58557044) has the molecular formula C26H29N4O6S2+ and a molecular weight of 557.67 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.

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
PubChem CID58557044
Molecular FormulaC26H29N4O6S2+
Molecular Weight557.67 g/mol
Exact Mass557.15
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
SMILESCOC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3nccs3)CCC1CC2)c1ccc(OC)nc1
InChIInChI=1S/C26H28N4O6S2/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/h3-4,7-8,11-13,16,20,22H,5-6,9-10,14-15H2,1-2H3/p+1/t16?,20-,22?,30?/m0/s1
InChIKeyKFOCBOIPAFWDBA-VPSNGFPBSA-O
XLogP3.58
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 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?
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 (CID 58557044) 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.
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?
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 is COC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3nccs3)CCC1CC2)c1ccc(OC)nc1.
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?
The InChIKey is KFOCBOIPAFWDBA-VPSNGFPBSA-O. The full InChI is InChI=1S/C26H28N4O6S2/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/h3-4,7-8,11-13,16,20,22H,5-6,9-10,14-15H2,1-2H3/p+1/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?
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 has a molecular weight of 557.67 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 58557044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).