methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate

C21H20N2O5S — CID 161297693

IUPACmethyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)CCCCCC(=O)c2cc(-c3cccs3)on2)nc1
InChIInChI=1S/C21H20N2O5S/c1-27-21(26)14-9-10-15(22-13-14)17(24)6-3-2-4-7-18(25)16-12-19(28-23-16)20-8-5-11-29-20/h5,8-13H,2-4,6-7H2,1H3
InChIKeyVHEQFTADWPVXFH-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.60
Rot. Bonds10

About methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate

methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate (PubChem CID 161297693) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate
PubChem CID161297693
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Namemethyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)CCCCCC(=O)c2cc(-c3cccs3)on2)nc1
InChIInChI=1S/C21H20N2O5S/c1-27-21(26)14-9-10-15(22-13-14)17(24)6-3-2-4-7-18(25)16-12-19(28-23-16)20-8-5-11-29-20/h5,8-13H,2-4,6-7H2,1H3
InChIKeyVHEQFTADWPVXFH-UHFFFAOYSA-N
XLogP4.60
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate
CID 147255172
7-(dimethylamino)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one
CID 158175693
methyl 6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]pyridine-3-carboxylate
CID 131990251
7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one
CID 163663953
N-[3-[(5-methylpyridine-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 131990203
6-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]hexanoic acid
CID 43170031
N'-(4-ethoxybenzoyl)-5-thiophen-2-yl-1,2-oxazole-3-carbohydrazide
CID 51310436
7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate
CID 163427954
ethyl 4-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]benzoate
CID 17013196
(4-methoxyphenyl) 5-thiophen-2-yl-1,2-oxazole-3-carboxylate
CID 17011461
N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 42821209
tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate
CID 160563650

Frequently Asked Questions

What is the IUPAC name of methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate (CID 161297693) is methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)CCCCCC(=O)c2cc(-c3cccs3)on2)nc1.
What is the InChIKey of methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate?
The InChIKey is VHEQFTADWPVXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-27-21(26)14-9-10-15(22-13-14)17(24)6-3-2-4-7-18(25)16-12-19(28-23-16)20-8-5-11-29-20/h5,8-13H,2-4,6-7H2,1H3.
What are the key properties of methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate?
methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate is sourced from PubChem (CID 161297693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).