5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid

C13H12N6O2S — CID 10805351

IUPAC5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid
SMILESNc1nc(N)c2nc(CCc3ccc(C(=O)O)s3)cnc2n1
InChIInChI=1S/C13H12N6O2S/c14-10-9-11(19-13(15)18-10)16-5-6(17-9)1-2-7-3-4-8(22-7)12(20)21/h3-5H,1-2H2,(H,20,21)(H4,14,15,16,18,19)
InChIKeyCUBDCRFQPCAVNQ-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.13
Rot. Bonds4

About 5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid

5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid (PubChem CID 10805351) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is 5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid
PubChem CID10805351
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC Name5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid
SMILESNc1nc(N)c2nc(CCc3ccc(C(=O)O)s3)cnc2n1
InChIInChI=1S/C13H12N6O2S/c14-10-9-11(19-13(15)18-10)16-5-6(17-9)1-2-7-3-4-8(22-7)12(20)21/h3-5H,1-2H2,(H,20,21)(H4,14,15,16,18,19)
InChIKeyCUBDCRFQPCAVNQ-UHFFFAOYSA-N
XLogP1.13
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid (CID 10805351) is 5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid is Nc1nc(N)c2nc(CCc3ccc(C(=O)O)s3)cnc2n1.
What is the InChIKey of 5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid?
The InChIKey is CUBDCRFQPCAVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S/c14-10-9-11(19-13(15)18-10)16-5-6(17-9)1-2-7-3-4-8(22-7)12(20)21/h3-5H,1-2H2,(H,20,21)(H4,14,15,16,18,19).
What are the key properties of 5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid?
5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid has a molecular weight of 316.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-diaminopteridin-6-yl)ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 10805351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).