tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C20H23BrClN2O3S+ — CID 135841906

IUPACtert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESC[NH+]1CCc2c(sc(/N=C/c3cc(Cl)cc(Br)c3O)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H22BrClN2O3S/c1-20(2,3)27-19(26)16-13-5-6-24(4)10-15(13)28-18(16)23-9-11-7-12(22)8-14(21)17(11)25/h7-9,25H,5-6,10H2,1-4H3/p+1/b23-9+
InChIKeyVGTHVRZXPMJUFA-NUGSKGIGSA-O
MW486.84 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 135841906) has the molecular formula C20H23BrClN2O3S+ and a molecular weight of 486.84 g/mol. Its IUPAC name is tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID135841906
Molecular FormulaC20H23BrClN2O3S+
Molecular Weight486.84 g/mol
Exact Mass485.03
IUPAC Nametert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESC[NH+]1CCc2c(sc(/N=C/c3cc(Cl)cc(Br)c3O)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H22BrClN2O3S/c1-20(2,3)27-19(26)16-13-5-6-24(4)10-15(13)28-18(16)23-9-11-7-12(22)8-14(21)17(11)25/h7-9,25H,5-6,10H2,1-4H3/p+1/b23-9+
InChIKeyVGTHVRZXPMJUFA-NUGSKGIGSA-O
XLogP4.15
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.84
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 135841908
tert-butyl 2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135505980
2,4-diiodo-6-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]phenolate
CID 5123224
tert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135813453
tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135505988
tert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135630119
ethyl 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1023971
tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135625608
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137085818
tert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135591920
ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135549504
methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135549754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 135841906) is tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is C[NH+]1CCc2c(sc(/N=C/c3cc(Cl)cc(Br)c3O)c2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is VGTHVRZXPMJUFA-NUGSKGIGSA-O. The full InChI is InChI=1S/C20H22BrClN2O3S/c1-20(2,3)27-19(26)16-13-5-6-24(4)10-15(13)28-18(16)23-9-11-7-12(22)8-14(21)17(11)25/h7-9,25H,5-6,10H2,1-4H3/p+1/b23-9+.
What are the key properties of tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 486.84 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 135841906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).