3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid

C14H18N4O3S — CID 92943164

IUPAC3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid
SMILESCc1cc2c(N(C)CCC(=O)NCCC(=O)O)ncnc2s1
InChIInChI=1S/C14H18N4O3S/c1-9-7-10-13(16-8-17-14(10)22-9)18(2)6-4-11(19)15-5-3-12(20)21/h7-8H,3-6H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyDBTLGYLOMKHSDK-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.42
Rot. Bonds7

About 3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid

3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid (PubChem CID 92943164) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid
PubChem CID92943164
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid
SMILESCc1cc2c(N(C)CCC(=O)NCCC(=O)O)ncnc2s1
InChIInChI=1S/C14H18N4O3S/c1-9-7-10-13(16-8-17-14(10)22-9)18(2)6-4-11(19)15-5-3-12(20)21/h7-8H,3-6H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyDBTLGYLOMKHSDK-UHFFFAOYSA-N
XLogP1.42
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid?
The IUPAC name of 3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid (CID 92943164) is 3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid is Cc1cc2c(N(C)CCC(=O)NCCC(=O)O)ncnc2s1.
What is the InChIKey of 3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid?
The InChIKey is DBTLGYLOMKHSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-9-7-10-13(16-8-17-14(10)22-9)18(2)6-4-11(19)15-5-3-12(20)21/h7-8H,3-6H2,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid?
3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid has a molecular weight of 322.39 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl-(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoylamino]propanoic acid is sourced from PubChem (CID 92943164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).