4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid

C15H18N4O3S — CID 120531228

IUPAC4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)NC3(C(=O)O)CCSCC3)cc12
InChIInChI=1S/C15H18N4O3S/c1-9-11-7-10(8-16-12(11)19(2)18-9)13(20)17-15(14(21)22)3-5-23-6-4-15/h7-8H,3-6H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyAOKTWQIMGSMXSF-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.36
Rot. Bonds3

About 4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid

4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid (PubChem CID 120531228) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid
PubChem CID120531228
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)NC3(C(=O)O)CCSCC3)cc12
InChIInChI=1S/C15H18N4O3S/c1-9-11-7-10(8-16-12(11)19(2)18-9)13(20)17-15(14(21)22)3-5-23-6-4-15/h7-8H,3-6H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyAOKTWQIMGSMXSF-UHFFFAOYSA-N
XLogP1.36
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid with MolForge

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Related Compounds

(3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid
CID 125138750
N-(1-carbamoylcyclohexyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 78903339
N-[1-(aminomethyl)cyclopentyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide;dihydrochloride
CID 119565979
N-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 31327880
N-(2,3-dihydroxy-2-methylpropyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 66168311
methyl 2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]-2-methylpropanoate
CID 43074404
1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl chloride
CID 45081942
2-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533359
N-(3-hydroxy-2-methylpropyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 65031981
N-(4-hydroxycyclohexyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 43394642
1,3-dimethyl-N-[3-(methylamino)propyl]pyrazolo[5,4-b]pyridine-5-carboxamide;dihydrochloride
CID 119430925
N-(3-hydroxy-2,2,4-trimethylpentyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 109380798

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid (CID 120531228) is 4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid is Cc1nn(C)c2ncc(C(=O)NC3(C(=O)O)CCSCC3)cc12.
What is the InChIKey of 4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid?
The InChIKey is AOKTWQIMGSMXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-9-11-7-10(8-16-12(11)19(2)18-9)13(20)17-15(14(21)22)3-5-23-6-4-15/h7-8H,3-6H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid?
4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).