3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid

C21H17N3O2S — CID 127027088

IUPAC3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESC[C@@H](Nc1ncnc2sc(-c3cccc(C(=O)O)c3)cc12)c1ccccc1
InChIInChI=1S/C21H17N3O2S/c1-13(14-6-3-2-4-7-14)24-19-17-11-18(27-20(17)23-12-22-19)15-8-5-9-16(10-15)21(25)26/h2-13H,1H3,(H,25,26)(H,22,23,24)/t13-/m1/s1
InChIKeyQXBIJLLPORMKGP-CYBMUJFWSA-N
MW375.45 g/mol
LogP5.23
Rot. Bonds5

About 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid

3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid (PubChem CID 127027088) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
PubChem CID127027088
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESC[C@@H](Nc1ncnc2sc(-c3cccc(C(=O)O)c3)cc12)c1ccccc1
InChIInChI=1S/C21H17N3O2S/c1-13(14-6-3-2-4-7-14)24-19-17-11-18(27-20(17)23-12-22-19)15-8-5-9-16(10-15)21(25)26/h2-13H,1H3,(H,25,26)(H,22,23,24)/t13-/m1/s1
InChIKeyQXBIJLLPORMKGP-CYBMUJFWSA-N
XLogP5.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid (CID 127027088) is 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid is C[C@@H](Nc1ncnc2sc(-c3cccc(C(=O)O)c3)cc12)c1ccccc1.
What is the InChIKey of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid?
The InChIKey is QXBIJLLPORMKGP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13(14-6-3-2-4-7-14)24-19-17-11-18(27-20(17)23-12-22-19)15-8-5-9-16(10-15)21(25)26/h2-13H,1H3,(H,25,26)(H,22,23,24)/t13-/m1/s1.
What are the key properties of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid?
3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 127027088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).