3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid

C13H14N4O3S — CID 43171264

IUPAC3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)CN(C)c2ncccn2)sc1C(=O)O
InChIInChI=1S/C13H14N4O3S/c1-8-6-10(21-11(8)12(19)20)16-9(18)7-17(2)13-14-4-3-5-15-13/h3-6H,7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyGHIWKWOFDJUZTN-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.62
Rot. Bonds5

About 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid

3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid (PubChem CID 43171264) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid
PubChem CID43171264
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid
SMILESCc1cc(NC(=O)CN(C)c2ncccn2)sc1C(=O)O
InChIInChI=1S/C13H14N4O3S/c1-8-6-10(21-11(8)12(19)20)16-9(18)7-17(2)13-14-4-3-5-15-13/h3-6H,7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyGHIWKWOFDJUZTN-UHFFFAOYSA-N
XLogP1.62
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid (CID 43171264) is 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid is Cc1cc(NC(=O)CN(C)c2ncccn2)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid?
The InChIKey is GHIWKWOFDJUZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-6-10(21-11(8)12(19)20)16-9(18)7-17(2)13-14-4-3-5-15-13/h3-6H,7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid?
3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 306.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43171264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).