2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate

C21H18N4O2S — CID 68731275

IUPAC2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESO=C(OCCc1ccccc1)c1nc(NCc2cccnc2)nc2ccsc12
InChIInChI=1S/C21H18N4O2S/c26-20(27-11-8-15-5-2-1-3-6-15)18-19-17(9-12-28-19)24-21(25-18)23-14-16-7-4-10-22-13-16/h1-7,9-10,12-13H,8,11,14H2,(H,23,24,25)
InChIKeyQWQSLPDDCSWAJP-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.10
Rot. Bonds7

About 2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate

2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 68731275) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID68731275
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESO=C(OCCc1ccccc1)c1nc(NCc2cccnc2)nc2ccsc12
InChIInChI=1S/C21H18N4O2S/c26-20(27-11-8-15-5-2-1-3-6-15)18-19-17(9-12-28-19)24-21(25-18)23-14-16-7-4-10-22-13-16/h1-7,9-10,12-13H,8,11,14H2,(H,23,24,25)
InChIKeyQWQSLPDDCSWAJP-UHFFFAOYSA-N
XLogP4.10
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of 2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate (CID 68731275) is 2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for 2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for 2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate is O=C(OCCc1ccccc1)c1nc(NCc2cccnc2)nc2ccsc12.
What is the InChIKey of 2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is QWQSLPDDCSWAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-20(27-11-8-15-5-2-1-3-6-15)18-19-17(9-12-28-19)24-21(25-18)23-14-16-7-4-10-22-13-16/h1-7,9-10,12-13H,8,11,14H2,(H,23,24,25).
What are the key properties of 2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 390.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 68731275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).