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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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).