(4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C20H15N3O6S — CID 55507769

IUPAC(4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCOc1ccc(OC(=O)c2cc(-c3ccc(C)s3)nc3onc(C)c23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O6S/c1-10-4-7-17(30-10)14-9-13(18-11(2)22-29-19(18)21-14)20(24)28-16-6-5-12(27-3)8-15(16)23(25)26/h4-9H,1-3H3
InChIKeyUQTPBEPNIBDHBS-UHFFFAOYSA-N
MW425.42 g/mol
LogP4.70
Rot. Bonds5

About (4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

(4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55507769) has the molecular formula C20H15N3O6S and a molecular weight of 425.42 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55507769
Molecular FormulaC20H15N3O6S
Molecular Weight425.42 g/mol
Exact Mass425.07
IUPAC Name(4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCOc1ccc(OC(=O)c2cc(-c3ccc(C)s3)nc3onc(C)c23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O6S/c1-10-4-7-17(30-10)14-9-13(18-11(2)22-29-19(18)21-14)20(24)28-16-6-5-12(27-3)8-15(16)23(25)26/h4-9H,1-3H3
InChIKeyUQTPBEPNIBDHBS-UHFFFAOYSA-N
XLogP4.70
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-[[3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]propanoate
CID 52576468
(4-methoxy-2-nitrophenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 55388533
(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate
CID 134043678
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(4-fluorophenyl) 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 24592479
[(2S)-oxolan-2-yl]methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 47603390
1,3-benzoxazol-2-ylmethyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42314153
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
(4-methoxy-2-nitrophenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 55340881
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 47017859

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 55507769) is (4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is COc1ccc(OC(=O)c2cc(-c3ccc(C)s3)nc3onc(C)c23)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is UQTPBEPNIBDHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6S/c1-10-4-7-17(30-10)14-9-13(18-11(2)22-29-19(18)21-14)20(24)28-16-6-5-12(27-3)8-15(16)23(25)26/h4-9H,1-3H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
(4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 425.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55507769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).