methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate

C17H23NO4S — CID 21271267

IUPACmethyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(OCCCCCCCc2cc(C)no2)cs1
InChIInChI=1S/C17H23NO4S/c1-13-10-14(22-18-13)8-6-4-3-5-7-9-21-15-11-16(23-12-15)17(19)20-2/h10-12H,3-9H2,1-2H3
InChIKeyLQOXZBKAAJDINZ-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.40
Rot. Bonds10

About methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate

methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate (PubChem CID 21271267) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate
PubChem CID21271267
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namemethyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(OCCCCCCCc2cc(C)no2)cs1
InChIInChI=1S/C17H23NO4S/c1-13-10-14(22-18-13)8-6-4-3-5-7-9-21-15-11-16(23-12-15)17(19)20-2/h10-12H,3-9H2,1-2H3
InChIKeyLQOXZBKAAJDINZ-UHFFFAOYSA-N
XLogP4.40
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate (CID 21271267) is methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate is COC(=O)c1cc(OCCCCCCCc2cc(C)no2)cs1.
What is the InChIKey of methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate?
The InChIKey is LQOXZBKAAJDINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-13-10-14(22-18-13)8-6-4-3-5-7-9-21-15-11-16(23-12-15)17(19)20-2/h10-12H,3-9H2,1-2H3.
What are the key properties of methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate?
methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]thiophene-2-carboxylate is sourced from PubChem (CID 21271267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).