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

C25H26N2O3S — CID 89319931

IUPACprop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate
SMILESC=CCOC(=O)C(Oc1nc(-c2cccs2)cc(C2CCCC2)c1N)c1ccccc1
InChIInChI=1S/C25H26N2O3S/c1-2-14-29-25(28)23(18-11-4-3-5-12-18)30-24-22(26)19(17-9-6-7-10-17)16-20(27-24)21-13-8-15-31-21/h2-5,8,11-13,15-17,23H,1,6-7,9-10,14,26H2
InChIKeyCTVHRSJTDTWKMA-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.90
Rot. Bonds8

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

prop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate (PubChem CID 89319931) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is prop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate
PubChem CID89319931
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Nameprop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate
SMILESC=CCOC(=O)C(Oc1nc(-c2cccs2)cc(C2CCCC2)c1N)c1ccccc1
InChIInChI=1S/C25H26N2O3S/c1-2-14-29-25(28)23(18-11-4-3-5-12-18)30-24-22(26)19(17-9-6-7-10-17)16-20(27-24)21-13-8-15-31-21/h2-5,8,11-13,15-17,23H,1,6-7,9-10,14,26H2
InChIKeyCTVHRSJTDTWKMA-UHFFFAOYSA-N
XLogP5.90
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
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-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
The IUPAC name of prop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate (CID 89319931) is prop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate.
What is the SMILES notation for prop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
The canonical SMILES for prop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate is C=CCOC(=O)C(Oc1nc(-c2cccs2)cc(C2CCCC2)c1N)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
The InChIKey is CTVHRSJTDTWKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-2-14-29-25(28)23(18-11-4-3-5-12-18)30-24-22(26)19(17-9-6-7-10-17)16-20(27-24)21-13-8-15-31-21/h2-5,8,11-13,15-17,23H,1,6-7,9-10,14,26H2.
What are the key properties of prop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
prop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate has a molecular weight of 434.56 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3-amino-4-cyclopentyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate is sourced from PubChem (CID 89319931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).