2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C8H7N3O2S — CID 126970462

IUPAC2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1ncc2cc(C(=O)O)[nH]c2n1
InChIInChI=1S/C8H7N3O2S/c1-14-8-9-3-4-2-5(7(12)13)10-6(4)11-8/h2-3H,1H3,(H,12,13)(H,9,10,11)
InChIKeyLSIDAHVCDSZCPT-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.38
Rot. Bonds2

About 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 126970462) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID126970462
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1ncc2cc(C(=O)O)[nH]c2n1
InChIInChI=1S/C8H7N3O2S/c1-14-8-9-3-4-2-5(7(12)13)10-6(4)11-8/h2-3H,1H3,(H,12,13)(H,9,10,11)
InChIKeyLSIDAHVCDSZCPT-UHFFFAOYSA-N
XLogP1.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 7144623
7H-Pyrrolo(2,3-d)pyrimidine-6-carboxylic acid
CID 45790058
5-(trifluoromethyl)-1H-pyrrolo(2,3-b)pyridine-2-carboxylic acid
CID 54758843
methyl 7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 72207522
methyl 1H-pyrrolo(2,3-b)pyridine-2-carboxylate
CID 17390026
1H-Pyrrolo(2,3-b)pyridine-6-carboxylic acid
CID 24728889
methyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 37819166
5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 44630705
Pyrrolo(1,2-a)pyrimidine-6-carboxylic acid
CID 45356733
5-Bromo-1H-pyrrolo(2,3-b)pyridine-2-carboxylic acid
CID 50990519
7H-pyrrolo(2,3-d)pyrimidine-4-carboxylic acid
CID 57415818
1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid hydrochloride
CID 57445357

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 126970462) is 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CSc1ncc2cc(C(=O)O)[nH]c2n1.
What is the InChIKey of 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LSIDAHVCDSZCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-14-8-9-3-4-2-5(7(12)13)10-6(4)11-8/h2-3H,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 209.23 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 126970462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).