methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate

C16H16N4O3S — CID 18132663

IUPACmethyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cnc2c(cnn2C(C)C)c1
InChIInChI=1S/C16H16N4O3S/c1-9(2)20-14-10(8-18-20)6-11(7-17-14)15(21)19-12-4-5-24-13(12)16(22)23-3/h4-9H,1-3H3,(H,19,21)
InChIKeyBKVFKIQIVCCCSJ-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.11
Rot. Bonds4

About methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate

methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 18132663) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate
PubChem CID18132663
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Namemethyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cnc2c(cnn2C(C)C)c1
InChIInChI=1S/C16H16N4O3S/c1-9(2)20-14-10(8-18-20)6-11(7-17-14)15(21)19-12-4-5-24-13(12)16(22)23-3/h4-9H,1-3H3,(H,19,21)
InChIKeyBKVFKIQIVCCCSJ-UHFFFAOYSA-N
XLogP3.11
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate (CID 18132663) is methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cnc2c(cnn2C(C)C)c1.
What is the InChIKey of methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is BKVFKIQIVCCCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-9(2)20-14-10(8-18-20)6-11(7-17-14)15(21)19-12-4-5-24-13(12)16(22)23-3/h4-9H,1-3H3,(H,19,21).
What are the key properties of methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate?
methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 344.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 18132663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).