2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid

C13H17N3O2S — CID 61006901

IUPAC2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1ncnc2sc(C)c(C)c12
InChIInChI=1S/C13H17N3O2S/c1-4-5-16(6-10(17)18)12-11-8(2)9(3)19-13(11)15-7-14-12/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyKKCCYWQJJAFLND-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.61
Rot. Bonds5

About 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid

2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid (PubChem CID 61006901) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid
PubChem CID61006901
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1ncnc2sc(C)c(C)c12
InChIInChI=1S/C13H17N3O2S/c1-4-5-16(6-10(17)18)12-11-8(2)9(3)19-13(11)15-7-14-12/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyKKCCYWQJJAFLND-UHFFFAOYSA-N
XLogP2.61
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic 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 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid?
The IUPAC name of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid (CID 61006901) is 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid?
The canonical SMILES for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid is CCCN(CC(=O)O)c1ncnc2sc(C)c(C)c12.
What is the InChIKey of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid?
The InChIKey is KKCCYWQJJAFLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-5-16(6-10(17)18)12-11-8(2)9(3)19-13(11)15-7-14-12/h7H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid?
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid has a molecular weight of 279.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid is sourced from PubChem (CID 61006901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).