4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C13H8N4O2S — CID 114650687

IUPAC4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(-n3cccc3C#N)c12
InChIInChI=1S/C13H8N4O2S/c1-7-9-11(17-4-2-3-8(17)5-14)15-6-16-12(9)20-10(7)13(18)19/h2-4,6H,1H3,(H,18,19)
InChIKeyZNXPWHCFPOQFBI-UHFFFAOYSA-N
MW284.30 g/mol
LogP2.36
Rot. Bonds2

About 4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 114650687) has the molecular formula C13H8N4O2S and a molecular weight of 284.30 g/mol. Its IUPAC name is 4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID114650687
Molecular FormulaC13H8N4O2S
Molecular Weight284.30 g/mol
Exact Mass284.04
IUPAC Name4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(-n3cccc3C#N)c12
InChIInChI=1S/C13H8N4O2S/c1-7-9-11(17-4-2-3-8(17)5-14)15-6-16-12(9)20-10(7)13(18)19/h2-4,6H,1H3,(H,18,19)
InChIKeyZNXPWHCFPOQFBI-UHFFFAOYSA-N
XLogP2.36
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 114650687) is 4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(-n3cccc3C#N)c12.
What is the InChIKey of 4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ZNXPWHCFPOQFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2S/c1-7-9-11(17-4-2-3-8(17)5-14)15-6-16-12(9)20-10(7)13(18)19/h2-4,6H,1H3,(H,18,19).
What are the key properties of 4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 284.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanopyrrol-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 114650687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).