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

C14H16N4O3S — CID 125138750

IUPAC(3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)N[C@]3(C(=O)O)CCSC3)cc12
InChIInChI=1S/C14H16N4O3S/c1-8-10-5-9(6-15-11(10)18(2)17-8)12(19)16-14(13(20)21)3-4-22-7-14/h5-6H,3-4,7H2,1-2H3,(H,16,19)(H,20,21)/t14-/m1/s1
InChIKeyOPVPYWLKMUHJBX-CQSZACIVSA-N
MW320.37 g/mol
LogP0.97
Rot. Bonds3

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

(3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid (PubChem CID 125138750) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid
PubChem CID125138750
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)N[C@]3(C(=O)O)CCSC3)cc12
InChIInChI=1S/C14H16N4O3S/c1-8-10-5-9(6-15-11(10)18(2)17-8)12(19)16-14(13(20)21)3-4-22-7-14/h5-6H,3-4,7H2,1-2H3,(H,16,19)(H,20,21)/t14-/m1/s1
InChIKeyOPVPYWLKMUHJBX-CQSZACIVSA-N
XLogP0.97
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylsulfanyl-butanoic acid
CID 15958168
1,3-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)pyrazolo[5,4-b]pyridine-5-carboxamide
CID 17536876
4-(1,3-Dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)piperazin-2-one
CID 30698532
Ethyl 2-(3,10,12-trimethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl)acetate
CID 2822670
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-(2-propyl-1,3-thiazolidin-3-yl)methanone
CID 71930527
1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)pyrazolo[5,4-b]pyridine-5-carboxamide
CID 177679823
4-[(1,1-dihydroxythiolan-3-yl)amino]-1-ethyl-N-(4-fluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69005529
1-ethyl-N-(4-fluorophenyl)-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69006883
6-methyl-1-propan-2-yl-N-propylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 25568161
1,3-dimethyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrazolo[5,4-b]pyridine-5-carboxamide
CID 177849420
1-(1,1-Dioxo-1$L^{6}-thiolan-3-YL)-3-methyl-1H-pyrazolo[3,4-B]pyridine-5-carbaldehyde
CID 47002306
1-ethyl-N-[(4-fluorophenyl)methyl]-4-(thiolan-3-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11741661

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid (CID 125138750) is (3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid is Cc1nn(C)c2ncc(C(=O)N[C@]3(C(=O)O)CCSC3)cc12.
What is the InChIKey of (3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid?
The InChIKey is OPVPYWLKMUHJBX-CQSZACIVSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-8-10-5-9(6-15-11(10)18(2)17-8)12(19)16-14(13(20)21)3-4-22-7-14/h5-6H,3-4,7H2,1-2H3,(H,16,19)(H,20,21)/t14-/m1/s1.
What are the key properties of (3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid?
(3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 125138750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).