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

C20H24N2O3S — CID 135630119

IUPACtert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCN1CCc2c(sc(/N=C\c3ccccc3O)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H24N2O3S/c1-20(2,3)25-19(24)17-14-9-10-22(4)12-16(14)26-18(17)21-11-13-7-5-6-8-15(13)23/h5-8,11,23H,9-10,12H2,1-4H3/b21-11-
InChIKeyHUKRNPGDPUBKPZ-NHDPSOOVSA-N
MW372.49 g/mol
LogP4.15
Rot. Bonds3

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

tert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 135630119) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID135630119
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nametert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCN1CCc2c(sc(/N=C\c3ccccc3O)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H24N2O3S/c1-20(2,3)25-19(24)17-14-9-10-22(4)12-16(14)26-18(17)21-11-13-7-5-6-8-15(13)23/h5-8,11,23H,9-10,12H2,1-4H3/b21-11-
InChIKeyHUKRNPGDPUBKPZ-NHDPSOOVSA-N
XLogP4.15
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 135630119) is tert-butyl 2-[(Z)-(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-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CN1CCc2c(sc(/N=C\c3ccccc3O)c2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is HUKRNPGDPUBKPZ-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-20(2,3)25-19(24)17-14-9-10-22(4)12-16(14)26-18(17)21-11-13-7-5-6-8-15(13)23/h5-8,11,23H,9-10,12H2,1-4H3/b21-11-.
What are the key properties of tert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
tert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 135630119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).