(2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid

C13H17N3O2S — CID 155563087

IUPAC(2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCCc1sc2ncnc(N[C@@H](C)C(=O)O)c2c1CC
InChIInChI=1S/C13H17N3O2S/c1-4-8-9(5-2)19-12-10(8)11(14-6-15-12)16-7(3)13(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)(H,14,15,16)/t7-/m0/s1
InChIKeyIFPPLDHQMXCVAD-ZETCQYMHSA-N
MW279.37 g/mol
LogP2.70
Rot. Bonds5

About (2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid

(2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid (PubChem CID 155563087) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is (2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
PubChem CID155563087
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name(2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCCc1sc2ncnc(N[C@@H](C)C(=O)O)c2c1CC
InChIInChI=1S/C13H17N3O2S/c1-4-8-9(5-2)19-12-10(8)11(14-6-15-12)16-7(3)13(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)(H,14,15,16)/t7-/m0/s1
InChIKeyIFPPLDHQMXCVAD-ZETCQYMHSA-N
XLogP2.70
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid (CID 155563087) is (2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid is CCc1sc2ncnc(N[C@@H](C)C(=O)O)c2c1CC.
What is the InChIKey of (2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is IFPPLDHQMXCVAD-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-8-9(5-2)19-12-10(8)11(14-6-15-12)16-7(3)13(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)(H,14,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
(2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 279.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 155563087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).