3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid

C13H12N6O2S — CID 18961731

IUPAC3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid
SMILESCCc1cc(-c2cnc3nc(N)nc(N)c3n2)c(C(=O)O)s1
InChIInChI=1S/C13H12N6O2S/c1-2-5-3-6(9(22-5)12(20)21)7-4-16-11-8(17-7)10(14)18-13(15)19-11/h3-4H,2H2,1H3,(H,20,21)(H4,14,15,16,18,19)
InChIKeyMWPSDYFKPBSDPT-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.57
Rot. Bonds3

About 3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid

3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid (PubChem CID 18961731) has the molecular formula C13H12N6O2S and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid
PubChem CID18961731
Molecular FormulaC13H12N6O2S
Molecular Weight316.35 g/mol
Exact Mass316.07
IUPAC Name3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid
SMILESCCc1cc(-c2cnc3nc(N)nc(N)c3n2)c(C(=O)O)s1
InChIInChI=1S/C13H12N6O2S/c1-2-5-3-6(9(22-5)12(20)21)7-4-16-11-8(17-7)10(14)18-13(15)19-11/h3-4H,2H2,1H3,(H,20,21)(H4,14,15,16,18,19)
InChIKeyMWPSDYFKPBSDPT-UHFFFAOYSA-N
XLogP1.57
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Deoxyaminopteroic Acid
CID 72441
4-[2-(2,4-Diaminopteridin-6-yl)ethylsulfanyl]benzoic acid
CID 12658994
5-[6-(2-Quinolin-8-ylethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
CID 156759065
4-Fluoro-3-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid
CID 80549589
2-Fluoro-5-pyrido[2,3-b]pyrazin-6-ylsulfanylbenzoic acid
CID 104067230
Methyl 4-fluoro-3-[(pyrido[2,3-b]pyrazin-6-ylamino)methyl]-1-benzothiophene-2-carboxylate
CID 133301901
4-[(2-Amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride
CID 54604255
5-[4-(2,6-Dimethylpyridin-3-yl)pyrimidin-2-yl]thiophene-2-carboxylic acid
CID 56864427
2-[2-(2-Methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]isonicotinic acid
CID 56874706
Methyl 5-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxobutan-2-yl]thiophene-2-carboxylate
CID 10502029
Methyl 5-[3-(2,4-diaminopteridin-6-yl)-1-methoxy-1-oxopropan-2-yl]thiophene-2-carboxylate
CID 10524315
5-[2-Carboxy-1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carboxylic acid
CID 10572337

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid?
The IUPAC name of 3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid (CID 18961731) is 3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid is CCc1cc(-c2cnc3nc(N)nc(N)c3n2)c(C(=O)O)s1.
What is the InChIKey of 3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid?
The InChIKey is MWPSDYFKPBSDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S/c1-2-5-3-6(9(22-5)12(20)21)7-4-16-11-8(17-7)10(14)18-13(15)19-11/h3-4H,2H2,1H3,(H,20,21)(H4,14,15,16,18,19).
What are the key properties of 3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid?
3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid has a molecular weight of 316.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diaminopteridin-6-yl)-5-ethylthiophene-2-carboxylic acid is sourced from PubChem (CID 18961731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).