2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid

C28H25N3O2S — CID 135340127

IUPAC2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCCc1sc2ncnc(NC(Cc3ccccc3C)C(=O)O)c2c1-c1cccc2ccccc12
InChIInChI=1S/C28H25N3O2S/c1-3-23-24(21-14-8-12-18-10-6-7-13-20(18)21)25-26(29-16-30-27(25)34-23)31-22(28(32)33)15-19-11-5-4-9-17(19)2/h4-14,16,22H,3,15H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyORAQBOJERVPIQI-UHFFFAOYSA-N
MW467.59 g/mol
LogP6.49
Rot. Bonds7

About 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid

2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 135340127) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid
PubChem CID135340127
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC Name2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCCc1sc2ncnc(NC(Cc3ccccc3C)C(=O)O)c2c1-c1cccc2ccccc12
InChIInChI=1S/C28H25N3O2S/c1-3-23-24(21-14-8-12-18-10-6-7-13-20(18)21)25-26(29-16-30-27(25)34-23)31-22(28(32)33)15-19-11-5-4-9-17(19)2/h4-14,16,22H,3,15H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyORAQBOJERVPIQI-UHFFFAOYSA-N
XLogP6.49
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid (CID 135340127) is 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid is CCc1sc2ncnc(NC(Cc3ccccc3C)C(=O)O)c2c1-c1cccc2ccccc12.
What is the InChIKey of 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is ORAQBOJERVPIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-3-23-24(21-14-8-12-18-10-6-7-13-20(18)21)25-26(29-16-30-27(25)34-23)31-22(28(32)33)15-19-11-5-4-9-17(19)2/h4-14,16,22H,3,15H2,1-2H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid?
2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 467.59 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 135340127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).