methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate

C28H26ClFN4O6S — CID 122632710

IUPACmethyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5NC(=O)OC(C)(C)C)c[n+]([O-])c43)[nH]2)c1F
InChIInChI=1S/C28H26ClFN4O6S/c1-27(2,3)40-26(36)33-19-6-5-16(29)10-17(19)15-9-14-7-8-28(37,23(14)34(38)12-15)25-31-11-20(32-25)18-13-41-22(21(18)30)24(35)39-4/h5-6,9-13,37H,7-8H2,1-4H3,(H,31,32)(H,33,36)
InChIKeyYOZQLSKFVRXGQH-UHFFFAOYSA-N
MW601.06 g/mol
LogP5.55
Rot. Bonds5

About methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate

methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate (PubChem CID 122632710) has the molecular formula C28H26ClFN4O6S and a molecular weight of 601.06 g/mol. Its IUPAC name is methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
PubChem CID122632710
Molecular FormulaC28H26ClFN4O6S
Molecular Weight601.06 g/mol
Exact Mass600.12
IUPAC Namemethyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5NC(=O)OC(C)(C)C)c[n+]([O-])c43)[nH]2)c1F
InChIInChI=1S/C28H26ClFN4O6S/c1-27(2,3)40-26(36)33-19-6-5-16(29)10-17(19)15-9-14-7-8-28(37,23(14)34(38)12-15)25-31-11-20(32-25)18-13-41-22(21(18)30)24(35)39-4/h5-6,9-13,37H,7-8H2,1-4H3,(H,31,32)(H,33,36)
InChIKeyYOZQLSKFVRXGQH-UHFFFAOYSA-N
XLogP5.55
TPSA140.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.06
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
The IUPAC name of methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate (CID 122632710) is methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
The canonical SMILES for methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate is COC(=O)c1scc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5NC(=O)OC(C)(C)C)c[n+]([O-])c43)[nH]2)c1F.
What is the InChIKey of methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
The InChIKey is YOZQLSKFVRXGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O6S/c1-27(2,3)40-26(36)33-19-6-5-16(29)10-17(19)15-9-14-7-8-28(37,23(14)34(38)12-15)25-31-11-20(32-25)18-13-41-22(21(18)30)24(35)39-4/h5-6,9-13,37H,7-8H2,1-4H3,(H,31,32)(H,33,36).
What are the key properties of methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate has a molecular weight of 601.06 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 122632710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).