ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate

C19H21NO3S — CID 11279357

IUPACethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate
SMILESCCCCCc1nc(C(=O)OCC)c(-c2csc3ccccc23)o1
InChIInChI=1S/C19H21NO3S/c1-3-5-6-11-16-20-17(19(21)22-4-2)18(23-16)14-12-24-15-10-8-7-9-13(14)15/h7-10,12H,3-6,11H2,1-2H3
InChIKeyIPENYQHEHRSUBY-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.47
Rot. Bonds7

About ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate

ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate (PubChem CID 11279357) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate
PubChem CID11279357
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Nameethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate
SMILESCCCCCc1nc(C(=O)OCC)c(-c2csc3ccccc23)o1
InChIInChI=1S/C19H21NO3S/c1-3-5-6-11-16-20-17(19(21)22-4-2)18(23-16)14-12-24-15-10-8-7-9-13(14)15/h7-10,12H,3-6,11H2,1-2H3
InChIKeyIPENYQHEHRSUBY-UHFFFAOYSA-N
XLogP5.47
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate (CID 11279357) is ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate is CCCCCc1nc(C(=O)OCC)c(-c2csc3ccccc23)o1.
What is the InChIKey of ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate?
The InChIKey is IPENYQHEHRSUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-3-5-6-11-16-20-17(19(21)22-4-2)18(23-16)14-12-24-15-10-8-7-9-13(14)15/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate?
ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-benzothiophen-3-yl)-2-pentyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11279357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).