ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate

C23H20N4O4S — CID 67381907

IUPACethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1nc(NCc2ccccn2)c2c(-c3ccc4c(c3)OCO4)csc2n1
InChIInChI=1S/C23H20N4O4S/c1-2-29-20(28)10-19-26-22(25-11-15-5-3-4-8-24-15)21-16(12-32-23(21)27-19)14-6-7-17-18(9-14)31-13-30-17/h3-9,12H,2,10-11,13H2,1H3,(H,25,26,27)
InChIKeyIBPSKJPSBHDRGJ-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.20
Rot. Bonds7

About ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate

ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate (PubChem CID 67381907) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate
PubChem CID67381907
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Nameethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate
SMILESCCOC(=O)Cc1nc(NCc2ccccn2)c2c(-c3ccc4c(c3)OCO4)csc2n1
InChIInChI=1S/C23H20N4O4S/c1-2-29-20(28)10-19-26-22(25-11-15-5-3-4-8-24-15)21-16(12-32-23(21)27-19)14-6-7-17-18(9-14)31-13-30-17/h3-9,12H,2,10-11,13H2,1H3,(H,25,26,27)
InChIKeyIBPSKJPSBHDRGJ-UHFFFAOYSA-N
XLogP4.20
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate (CID 67381907) is ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate is CCOC(=O)Cc1nc(NCc2ccccn2)c2c(-c3ccc4c(c3)OCO4)csc2n1.
What is the InChIKey of ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate?
The InChIKey is IBPSKJPSBHDRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-2-29-20(28)10-19-26-22(25-11-15-5-3-4-8-24-15)21-16(12-32-23(21)27-19)14-6-7-17-18(9-14)31-13-30-17/h3-9,12H,2,10-11,13H2,1H3,(H,25,26,27).
What are the key properties of ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate?
ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate has a molecular weight of 448.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate is sourced from PubChem (CID 67381907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).