(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate

C25H22N2O3S — CID 167602342

IUPAC(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate
SMILESO=C(Cc1ccc(Oc2ccccc2)cc1)OC1CCN(c2ccnc3ccsc23)C1
InChIInChI=1S/C25H22N2O3S/c28-24(16-18-6-8-20(9-7-18)29-19-4-2-1-3-5-19)30-21-11-14-27(17-21)23-10-13-26-22-12-15-31-25(22)23/h1-10,12-13,15,21H,11,14,16-17H2
InChIKeyRYYUDCABQRDUKX-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.45
Rot. Bonds6

About (1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate

(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate (PubChem CID 167602342) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is (1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate.

Molecular Properties

Compound Name(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate
PubChem CID167602342
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate
SMILESO=C(Cc1ccc(Oc2ccccc2)cc1)OC1CCN(c2ccnc3ccsc23)C1
InChIInChI=1S/C25H22N2O3S/c28-24(16-18-6-8-20(9-7-18)29-19-4-2-1-3-5-19)30-21-11-14-27(17-21)23-10-13-26-22-12-15-31-25(22)23/h1-10,12-13,15,21H,11,14,16-17H2
InChIKeyRYYUDCABQRDUKX-UHFFFAOYSA-N
XLogP5.45
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate?
The IUPAC name of (1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate (CID 167602342) is (1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate.
What is the SMILES notation for (1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate?
The canonical SMILES for (1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate is O=C(Cc1ccc(Oc2ccccc2)cc1)OC1CCN(c2ccnc3ccsc23)C1.
What is the InChIKey of (1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate?
The InChIKey is RYYUDCABQRDUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c28-24(16-18-6-8-20(9-7-18)29-19-4-2-1-3-5-19)30-21-11-14-27(17-21)23-10-13-26-22-12-15-31-25(22)23/h1-10,12-13,15,21H,11,14,16-17H2.
What are the key properties of (1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate?
(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate has a molecular weight of 430.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl) 2-(4-phenoxyphenyl)acetate is sourced from PubChem (CID 167602342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).