prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate

C24H22N2O3S — CID 89320059

IUPACprop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate
SMILESC=CCOC(=O)C(Oc1nc(-c2cccs2)cc(C(C)C)c1C#N)c1ccccc1
InChIInChI=1S/C24H22N2O3S/c1-4-12-28-24(27)22(17-9-6-5-7-10-17)29-23-19(15-25)18(16(2)3)14-20(26-23)21-11-8-13-30-21/h4-11,13-14,16,22H,1,12H2,2-3H3
InChIKeyPBRQHPXFMBEZIK-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.65
Rot. Bonds8

About prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate

prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate (PubChem CID 89320059) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate
PubChem CID89320059
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Nameprop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate
SMILESC=CCOC(=O)C(Oc1nc(-c2cccs2)cc(C(C)C)c1C#N)c1ccccc1
InChIInChI=1S/C24H22N2O3S/c1-4-12-28-24(27)22(17-9-6-5-7-10-17)29-23-19(15-25)18(16(2)3)14-20(26-23)21-11-8-13-30-21/h4-11,13-14,16,22H,1,12H2,2-3H3
InChIKeyPBRQHPXFMBEZIK-UHFFFAOYSA-N
XLogP5.65
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
The IUPAC name of prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate (CID 89320059) is prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate.
What is the SMILES notation for prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
The canonical SMILES for prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate is C=CCOC(=O)C(Oc1nc(-c2cccs2)cc(C(C)C)c1C#N)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
The InChIKey is PBRQHPXFMBEZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-4-12-28-24(27)22(17-9-6-5-7-10-17)29-23-19(15-25)18(16(2)3)14-20(26-23)21-11-8-13-30-21/h4-11,13-14,16,22H,1,12H2,2-3H3.
What are the key properties of prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate has a molecular weight of 418.52 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3-cyano-4-propan-2-yl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate is sourced from PubChem (CID 89320059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).