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

C20H24BrN2O3S+ — CID 135841908

IUPACtert-butyl 2-[(E)-(5-bromo-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(Br)ccc3O)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H23BrN2O3S/c1-20(2,3)26-19(25)17-14-7-8-23(4)11-16(14)27-18(17)22-10-12-9-13(21)5-6-15(12)24/h5-6,9-10,24H,7-8,11H2,1-4H3/p+1/b22-10+
InChIKeyCITKIFGYQGCMFI-LSHDLFTRSA-O
MW452.39 g/mol
LogP3.49
Rot. Bonds3

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

tert-butyl 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 135841908) has the molecular formula C20H24BrN2O3S+ and a molecular weight of 452.39 g/mol. Its IUPAC name is tert-butyl 2-[(E)-(5-bromo-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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID135841908
Molecular FormulaC20H24BrN2O3S+
Molecular Weight452.39 g/mol
Exact Mass451.07
IUPAC Nametert-butyl 2-[(E)-(5-bromo-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(Br)ccc3O)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H23BrN2O3S/c1-20(2,3)26-19(25)17-14-7-8-23(4)11-16(14)27-18(17)22-10-12-9-13(21)5-6-15(12)24/h5-6,9-10,24H,7-8,11H2,1-4H3/p+1/b22-10+
InChIKeyCITKIFGYQGCMFI-LSHDLFTRSA-O
XLogP3.49
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-(5-bromo-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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 135841908) is tert-butyl 2-[(E)-(5-bromo-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)-(5-bromo-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)-(5-bromo-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(Br)ccc3O)c2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is CITKIFGYQGCMFI-LSHDLFTRSA-O. The full InChI is InChI=1S/C20H23BrN2O3S/c1-20(2,3)26-19(25)17-14-7-8-23(4)11-16(14)27-18(17)22-10-12-9-13(21)5-6-15(12)24/h5-6,9-10,24H,7-8,11H2,1-4H3/p+1/b22-10+.
What are the key properties of tert-butyl 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
tert-butyl 2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 452.39 g/mol, XLogP of 3.49, 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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 135841908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).