2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C22H23N5OS — CID 118735957

About 2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 118735957) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
• PubChem CID: 118735957
• Molecular Formula: C22H23N5OS
• Molecular Weight: 405.53 g/mol
• Exact Mass: 405.16
• IUPAC Name: 2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
• SMILES: CC(C)c1cc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)n[nH]1
• InChI: InChI=1S/C22H23N5OS/c1-14(2)18-10-19(26-25-18)22(28)27-9-8-16-17(11-23)21(29-20(16)13-27)24-12-15-6-4-3-5-7-15/h3-7,10,14,24H,8-9,12-13H2,1-2H3,(H,25,26)
• InChIKey: UJUZRMBAWBBJKR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 84.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.53
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The IUPAC name of 2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 118735957) is 2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

What is the SMILES notation for 2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The canonical SMILES for 2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is CC(C)c1cc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)n[nH]1.

What is the InChIKey of 2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The InChIKey is UJUZRMBAWBBJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-14(2)18-10-19(26-25-18)22(28)27-9-8-16-17(11-23)21(29-20(16)13-27)24-12-15-6-4-3-5-7-15/h3-7,10,14,24H,8-9,12-13H2,1-2H3,(H,25,26).

What are the key properties of 2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 405.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzylamino)-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 118735957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).