1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C21H24N4O4S2 — CID 42111491

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NC[C@H]3CCCO3)c12
InChIInChI=1S/C21H24N4O4S2/c1-13-19-16(21(26)22-11-15-4-2-7-29-15)10-17(18-5-3-8-30-18)23-20(19)25(24-13)14-6-9-31(27,28)12-14/h3,5,8,10,14-15H,2,4,6-7,9,11-12H2,1H3,(H,22,26)/t14-,15+/m0/s1
InChIKeyZIXBSQXNENEISS-LSDHHAIUSA-N
MW460.58 g/mol
LogP2.74
Rot. Bonds5

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 42111491) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID42111491
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NC[C@H]3CCCO3)c12
InChIInChI=1S/C21H24N4O4S2/c1-13-19-16(21(26)22-11-15-4-2-7-29-15)10-17(18-5-3-8-30-18)23-20(19)25(24-13)14-6-9-31(27,28)12-14/h3,5,8,10,14-15H,2,4,6-7,9,11-12H2,1H3,(H,22,26)/t14-,15+/m0/s1
InChIKeyZIXBSQXNENEISS-LSDHHAIUSA-N
XLogP2.74
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide with MolForge

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461738
1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461683
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111530
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(2-phenylethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111514
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 51867188
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111498
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111494
N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 30851560
[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42111465
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
CID 94237851
N-ethyl-1,3-dimethyl-N-(oxolan-2-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 47790099
1,3-dimethyl-N-(pyrrolidin-2-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119512509

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 42111491) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NC[C@H]3CCCO3)c12.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is ZIXBSQXNENEISS-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-13-19-16(21(26)22-11-15-4-2-7-29-15)10-17(18-5-3-8-30-18)23-20(19)25(24-13)14-6-9-31(27,28)12-14/h3,5,8,10,14-15H,2,4,6-7,9,11-12H2,1H3,(H,22,26)/t14-,15+/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 42111491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).