ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate

C21H20N4O2S2 — CID 46948374

IUPACethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2nc(NCc3cccs3)nc3ccsc23)cc1
InChIInChI=1S/C21H20N4O2S2/c1-2-27-18(26)12-14-5-7-15(8-6-14)23-20-19-17(9-11-29-19)24-21(25-20)22-13-16-4-3-10-28-16/h3-11H,2,12-13H2,1H3,(H2,22,23,24,25)
InChIKeyRBXWOSBCJXXKBH-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.21
Rot. Bonds8

About ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate

ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate (PubChem CID 46948374) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate
PubChem CID46948374
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Nameethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Nc2nc(NCc3cccs3)nc3ccsc23)cc1
InChIInChI=1S/C21H20N4O2S2/c1-2-27-18(26)12-14-5-7-15(8-6-14)23-20-19-17(9-11-29-19)24-21(25-20)22-13-16-4-3-10-28-16/h3-11H,2,12-13H2,1H3,(H2,22,23,24,25)
InChIKeyRBXWOSBCJXXKBH-UHFFFAOYSA-N
XLogP5.21
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate (CID 46948374) is ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(Nc2nc(NCc3cccs3)nc3ccsc23)cc1.
What is the InChIKey of ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate?
The InChIKey is RBXWOSBCJXXKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-2-27-18(26)12-14-5-7-15(8-6-14)23-20-19-17(9-11-29-19)24-21(25-20)22-13-16-4-3-10-28-16/h3-11H,2,12-13H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate?
ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate has a molecular weight of 424.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(thiophen-2-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 46948374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).