pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate

C20H21NO3S — CID 13105446

IUPACpentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate
SMILESCCCCCOC(=O)Cc1nc(-c2ccccc2)oc1-c1ccsc1
InChIInChI=1S/C20H21NO3S/c1-2-3-7-11-23-18(22)13-17-19(16-10-12-25-14-16)24-20(21-17)15-8-5-4-6-9-15/h4-6,8-10,12,14H,2-3,7,11,13H2,1H3
InChIKeyIYVRNIKVPNDPIT-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.35
Rot. Bonds8

About pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate

pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate (PubChem CID 13105446) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate.

Molecular Properties

Compound Namepentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate
PubChem CID13105446
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namepentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate
SMILESCCCCCOC(=O)Cc1nc(-c2ccccc2)oc1-c1ccsc1
InChIInChI=1S/C20H21NO3S/c1-2-3-7-11-23-18(22)13-17-19(16-10-12-25-14-16)24-20(21-17)15-8-5-4-6-9-15/h4-6,8-10,12,14H,2-3,7,11,13H2,1H3
InChIKeyIYVRNIKVPNDPIT-UHFFFAOYSA-N
XLogP5.35
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.35
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 pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate?
The IUPAC name of pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate (CID 13105446) is pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate.
What is the SMILES notation for pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate?
The canonical SMILES for pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate is CCCCCOC(=O)Cc1nc(-c2ccccc2)oc1-c1ccsc1.
What is the InChIKey of pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate?
The InChIKey is IYVRNIKVPNDPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-2-3-7-11-23-18(22)13-17-19(16-10-12-25-14-16)24-20(21-17)15-8-5-4-6-9-15/h4-6,8-10,12,14H,2-3,7,11,13H2,1H3.
What are the key properties of pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate?
pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate has a molecular weight of 355.46 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(2-phenyl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate is sourced from PubChem (CID 13105446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).