2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid

C11H11N3O2S — CID 79262382

IUPAC2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid
SMILESC=CCN(CC(=O)O)c1ncnc2ccsc12
InChIInChI=1S/C11H11N3O2S/c1-2-4-14(6-9(15)16)11-10-8(3-5-17-10)12-7-13-11/h2-3,5,7H,1,4,6H2,(H,15,16)
InChIKeyKDWUGJHSHCZXPH-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.77
Rot. Bonds5

About 2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid

2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid (PubChem CID 79262382) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid
PubChem CID79262382
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC Name2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid
SMILESC=CCN(CC(=O)O)c1ncnc2ccsc12
InChIInChI=1S/C11H11N3O2S/c1-2-4-14(6-9(15)16)11-10-8(3-5-17-10)12-7-13-11/h2-3,5,7H,1,4,6H2,(H,15,16)
InChIKeyKDWUGJHSHCZXPH-UHFFFAOYSA-N
XLogP1.77
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid (CID 79262382) is 2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid is C=CCN(CC(=O)O)c1ncnc2ccsc12.
What is the InChIKey of 2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid?
The InChIKey is KDWUGJHSHCZXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-2-4-14(6-9(15)16)11-10-8(3-5-17-10)12-7-13-11/h2-3,5,7H,1,4,6H2,(H,15,16).
What are the key properties of 2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid?
2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid has a molecular weight of 249.29 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl(thieno[3,2-d]pyrimidin-4-yl)amino]acetic acid is sourced from PubChem (CID 79262382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).