2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid

C25H24ClN3O2S — CID 135340038

IUPAC2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCCc1sc2ncnc(NC(C)(Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIInChI=1S/C25H24ClN3O2S/c1-4-19-20(17-11-8-12-18(26)15(17)2)21-22(27-14-28-23(21)32-19)29-25(3,24(30)31)13-16-9-6-5-7-10-16/h5-12,14H,4,13H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyAVCPGNFMYFDZFP-UHFFFAOYSA-N
MW466.01 g/mol
LogP6.38
Rot. Bonds7

About 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid

2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 135340038) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID135340038
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC Name2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCCc1sc2ncnc(NC(C)(Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C
InChIInChI=1S/C25H24ClN3O2S/c1-4-19-20(17-11-8-12-18(26)15(17)2)21-22(27-14-28-23(21)32-19)29-25(3,24(30)31)13-16-9-6-5-7-10-16/h5-12,14H,4,13H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyAVCPGNFMYFDZFP-UHFFFAOYSA-N
XLogP6.38
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid (CID 135340038) is 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid is CCc1sc2ncnc(NC(C)(Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C.
What is the InChIKey of 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is AVCPGNFMYFDZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-4-19-20(17-11-8-12-18(26)15(17)2)21-22(27-14-28-23(21)32-19)29-25(3,24(30)31)13-16-9-6-5-7-10-16/h5-12,14H,4,13H2,1-3H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid?
2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 466.01 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 135340038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).