4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid

C14H15N3O2S — CID 79216837

IUPAC4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1sc2ncnc(NC3C=CC(C(=O)O)C3)c2c1C
InChIInChI=1S/C14H15N3O2S/c1-7-8(2)20-13-11(7)12(15-6-16-13)17-10-4-3-9(5-10)14(18)19/h3-4,6,9-10H,5H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyAXZSITBAJCCULB-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.75
Rot. Bonds3

About 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216837) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79216837
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1sc2ncnc(NC3C=CC(C(=O)O)C3)c2c1C
InChIInChI=1S/C14H15N3O2S/c1-7-8(2)20-13-11(7)12(15-6-16-13)17-10-4-3-9(5-10)14(18)19/h3-4,6,9-10H,5H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyAXZSITBAJCCULB-UHFFFAOYSA-N
XLogP2.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
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 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid (CID 79216837) is 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid is Cc1sc2ncnc(NC3C=CC(C(=O)O)C3)c2c1C.
What is the InChIKey of 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is AXZSITBAJCCULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-7-8(2)20-13-11(7)12(15-6-16-13)17-10-4-3-9(5-10)14(18)19/h3-4,6,9-10H,5H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).