methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate

C16H16N4O3S — CID 95297371

IUPACmethyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1cnc2n[nH]c(C)c2c1)c1cccs1
InChIInChI=1S/C16H16N4O3S/c1-9-11-6-10(8-17-15(11)20-19-9)16(22)18-12(7-14(21)23-2)13-4-3-5-24-13/h3-6,8,12H,7H2,1-2H3,(H,18,22)(H,17,19,20)/t12-/m1/s1
InChIKeySBGWNCLPJDHTIM-GFCCVEGCSA-N
MW344.40 g/mol
LogP2.36
Rot. Bonds5

About methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate

methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate (PubChem CID 95297371) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate
PubChem CID95297371
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Namemethyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1cnc2n[nH]c(C)c2c1)c1cccs1
InChIInChI=1S/C16H16N4O3S/c1-9-11-6-10(8-17-15(11)20-19-9)16(22)18-12(7-14(21)23-2)13-4-3-5-24-13/h3-6,8,12H,7H2,1-2H3,(H,18,22)(H,17,19,20)/t12-/m1/s1
InChIKeySBGWNCLPJDHTIM-GFCCVEGCSA-N
XLogP2.36
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46514863
methyl 3-[(4-ethoxybenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 51112274
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580
methyl 3-[[4-(ethoxycarbonylamino)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 46514765
methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725038
methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 81229017
methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 55514711
methyl (3R)-3-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 30371680
methyl 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66482550
methyl 3-[[4-(ethylsulfamoyl)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 46534149
methyl (3S)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 92863564
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate (CID 95297371) is methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate is COC(=O)C[C@@H](NC(=O)c1cnc2n[nH]c(C)c2c1)c1cccs1.
What is the InChIKey of methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The InChIKey is SBGWNCLPJDHTIM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-9-11-6-10(8-17-15(11)20-19-9)16(22)18-12(7-14(21)23-2)13-4-3-5-24-13/h3-6,8,12H,7H2,1-2H3,(H,18,22)(H,17,19,20)/t12-/m1/s1.
What are the key properties of methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate?
methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate has a molecular weight of 344.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 95297371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).