tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C24H32N2O3S — CID 135625608

IUPACtert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCN1CCc2c(sc(N=Cc3cc(C(C)(C)C)ccc3O)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H32N2O3S/c1-23(2,3)16-8-9-18(27)15(12-16)13-25-21-20(22(28)29-24(4,5)6)17-10-11-26(7)14-19(17)30-21/h8-9,12-13,27H,10-11,14H2,1-7H3
InChIKeyRVGSAHMBSJOMRE-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.45
Rot. Bonds3

About tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 135625608) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID135625608
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Nametert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCN1CCc2c(sc(N=Cc3cc(C(C)(C)C)ccc3O)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H32N2O3S/c1-23(2,3)16-8-9-18(27)15(12-16)13-25-21-20(22(28)29-24(4,5)6)17-10-11-26(7)14-19(17)30-21/h8-9,12-13,27H,10-11,14H2,1-7H3
InChIKeyRVGSAHMBSJOMRE-UHFFFAOYSA-N
XLogP5.45
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135630119
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
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
ethyl 2-[(E)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135549513
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
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
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
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
methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135645852
N-(4-chlorophenyl)-2-[(E)-(3-chlorophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 25251262
ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135536542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 135625608) is tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CN1CCc2c(sc(N=Cc3cc(C(C)(C)C)ccc3O)c2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is RVGSAHMBSJOMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-23(2,3)16-8-9-18(27)15(12-16)13-25-21-20(22(28)29-24(4,5)6)17-10-11-26(7)14-19(17)30-21/h8-9,12-13,27H,10-11,14H2,1-7H3.
What are the key properties of tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 428.60 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 135625608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).