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

C22H27N3O6S — CID 135591920

IUPACtert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOc1cc([N+](=O)[O-])cc(C=Nc2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O
InChIInChI=1S/C22H27N3O6S/c1-6-30-16-10-14(25(28)29)9-13(19(16)26)11-23-20-18(21(27)31-22(2,3)4)15-7-8-24(5)12-17(15)32-20/h9-11,26H,6-8,12H2,1-5H3
InChIKeyQGBIENVCAYOKIR-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.45
Rot. Bonds6

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

tert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 135591920) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is tert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID135591920
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Nametert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOc1cc([N+](=O)[O-])cc(C=Nc2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O
InChIInChI=1S/C22H27N3O6S/c1-6-30-16-10-14(25(28)29)9-13(19(16)26)11-23-20-18(21(27)31-22(2,3)4)15-7-8-24(5)12-17(15)32-20/h9-11,26H,6-8,12H2,1-5H3
InChIKeyQGBIENVCAYOKIR-UHFFFAOYSA-N
XLogP4.45
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(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)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135505980
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-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135625608
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
ethyl 2-[(E)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135549513
N-[4-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]propanamide
CID 3623782
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
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 135578890
6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 172869487
5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3258918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of 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) is tert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOc1cc([N+](=O)[O-])cc(C=Nc2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O.
What is the InChIKey of tert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is QGBIENVCAYOKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-6-30-16-10-14(25(28)29)9-13(19(16)26)11-23-20-18(21(27)31-22(2,3)4)15-7-8-24(5)12-17(15)32-20/h9-11,26H,6-8,12H2,1-5H3.
What are the key properties of tert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
tert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 135591920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).