ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate

C21H18N4O2S — CID 68623910

IUPACethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1CNc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C21H18N4O2S/c1-2-27-21(26)15-9-6-10-22-17(15)11-23-19-18-16(14-7-4-3-5-8-14)12-28-20(18)25-13-24-19/h3-10,12-13H,2,11H2,1H3,(H,23,24,25)
InChIKeyXGHZADKZPFOPQK-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.54
Rot. Bonds6

About ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate

ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate (PubChem CID 68623910) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate
PubChem CID68623910
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Nameethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1CNc1ncnc2scc(-c3ccccc3)c12
InChIInChI=1S/C21H18N4O2S/c1-2-27-21(26)15-9-6-10-22-17(15)11-23-19-18-16(14-7-4-3-5-8-14)12-28-20(18)25-13-24-19/h3-10,12-13H,2,11H2,1H3,(H,23,24,25)
InChIKeyXGHZADKZPFOPQK-UHFFFAOYSA-N
XLogP4.54
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate (CID 68623910) is ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1CNc1ncnc2scc(-c3ccccc3)c12.
What is the InChIKey of ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate?
The InChIKey is XGHZADKZPFOPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-2-27-21(26)15-9-6-10-22-17(15)11-23-19-18-16(14-7-4-3-5-8-14)12-28-20(18)25-13-24-19/h3-10,12-13H,2,11H2,1H3,(H,23,24,25).
What are the key properties of ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate?
ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate has a molecular weight of 390.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 68623910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).