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

C23H28N4O3S2 — CID 51867188

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

1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 51867188) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 51867188
• Molecular Formula: C23H28N4O3S2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.16
• IUPAC Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N[C@H]3CCCC[C@@H]3C)c12
• InChI: InChI=1S/C23H28N4O3S2/c1-14-6-3-4-7-18(14)25-23(28)17-12-19(20-8-5-10-31-20)24-22-21(17)15(2)26-27(22)16-9-11-32(29,30)13-16/h5,8,10,12,14,16,18H,3-4,6-7,9,11,13H2,1-2H3,(H,25,28)/t14-,16-,18-/m0/s1
• InChIKey: AKJXTRFDYHQFRR-ZVZYQTTQSA-N
• XLogP: 4.14
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 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) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-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-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N[C@H]3CCCC[C@@H]3C)c12.

What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is AKJXTRFDYHQFRR-ZVZYQTTQSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-14-6-3-4-7-18(14)25-23(28)17-12-19(20-8-5-10-31-20)24-22-21(17)15(2)26-27(22)16-9-11-32(29,30)13-16/h5,8,10,12,14,16,18H,3-4,6-7,9,11,13H2,1-2H3,(H,25,28)/t14-,16-,18-/m0/s1.

What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 472.64 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 51867188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).