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

C20H22BrN3O5S — CID 135813453

IUPACtert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCN1CCc2c(sc(N=Cc3cc(Br)cc([N+](=O)[O-])c3O)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H22BrN3O5S/c1-20(2,3)29-19(26)16-13-5-6-23(4)10-15(13)30-18(16)22-9-11-7-12(21)8-14(17(11)25)24(27)28/h7-9,25H,5-6,10H2,1-4H3
InChIKeyYEIRGVQMBTWKKE-UHFFFAOYSA-N
MW496.38 g/mol
LogP4.82
Rot. Bonds4

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

tert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 135813453) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is tert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID135813453
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC Nametert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCN1CCc2c(sc(N=Cc3cc(Br)cc([N+](=O)[O-])c3O)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H22BrN3O5S/c1-20(2,3)29-19(26)16-13-5-6-23(4)10-15(13)30-18(16)22-9-11-7-12(21)8-14(17(11)25)24(27)28/h7-9,25H,5-6,10H2,1-4H3
InChIKeyYEIRGVQMBTWKKE-UHFFFAOYSA-N
XLogP4.82
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of 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) is tert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CN1CCc2c(sc(N=Cc3cc(Br)cc([N+](=O)[O-])c3O)c2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is YEIRGVQMBTWKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-20(2,3)29-19(26)16-13-5-6-23(4)10-15(13)30-18(16)22-9-11-7-12(21)8-14(17(11)25)24(27)28/h7-9,25H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
tert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 496.38 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 135813453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).