3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid

C18H19N3O2S — CID 2928111

IUPAC3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
SMILESCCC(C)C(Nc1ncnc2scc(-c3ccccc3)c12)C(=O)O
InChIInChI=1S/C18H19N3O2S/c1-3-11(2)15(18(22)23)21-16-14-13(12-7-5-4-6-8-12)9-24-17(14)20-10-19-16/h4-11,15H,3H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyYCUGYQJADWATHB-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.27
Rot. Bonds6

About 3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid

3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid (PubChem CID 2928111) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
PubChem CID2928111
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid
SMILESCCC(C)C(Nc1ncnc2scc(-c3ccccc3)c12)C(=O)O
InChIInChI=1S/C18H19N3O2S/c1-3-11(2)15(18(22)23)21-16-14-13(12-7-5-4-6-8-12)9-24-17(14)20-10-19-16/h4-11,15H,3H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyYCUGYQJADWATHB-UHFFFAOYSA-N
XLogP4.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid (CID 2928111) is 3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid is CCC(C)C(Nc1ncnc2scc(-c3ccccc3)c12)C(=O)O.
What is the InChIKey of 3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid?
The InChIKey is YCUGYQJADWATHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-11(2)15(18(22)23)21-16-14-13(12-7-5-4-6-8-12)9-24-17(14)20-10-19-16/h4-11,15H,3H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid?
3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid has a molecular weight of 341.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentanoic acid is sourced from PubChem (CID 2928111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).