5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid

C13H10N4O2S — CID 45121028

IUPAC5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid
SMILESNc1nccc(-c2cc(C(=O)O)c(-c3cccs3)[nH]2)n1
InChIInChI=1S/C13H10N4O2S/c14-13-15-4-3-8(17-13)9-6-7(12(18)19)11(16-9)10-2-1-5-20-10/h1-6,16H,(H,18,19)(H2,14,15,17)
InChIKeyCFWLLNMIGLABDD-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.48
Rot. Bonds3

About 5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid

5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid (PubChem CID 45121028) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid
PubChem CID45121028
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid
SMILESNc1nccc(-c2cc(C(=O)O)c(-c3cccs3)[nH]2)n1
InChIInChI=1S/C13H10N4O2S/c14-13-15-4-3-8(17-13)9-6-7(12(18)19)11(16-9)10-2-1-5-20-10/h1-6,16H,(H,18,19)(H2,14,15,17)
InChIKeyCFWLLNMIGLABDD-UHFFFAOYSA-N
XLogP2.48
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid (CID 45121028) is 5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid is Nc1nccc(-c2cc(C(=O)O)c(-c3cccs3)[nH]2)n1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid?
The InChIKey is CFWLLNMIGLABDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c14-13-15-4-3-8(17-13)9-6-7(12(18)19)11(16-9)10-2-1-5-20-10/h1-6,16H,(H,18,19)(H2,14,15,17).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid?
5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-thiophen-2-yl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 45121028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).