N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

C22H21N5O2S — CID 118735949

About N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (PubChem CID 118735949) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• PubChem CID: 118735949
• Molecular Formula: C22H21N5O2S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.14
• IUPAC Name: N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• SMILES: CC(C)c1cc(C(=O)N2CCc3c(sc(NC(=O)c4ccccc4)c3C#N)C2)n[nH]1
• InChI: InChI=1S/C22H21N5O2S/c1-13(2)17-10-18(26-25-17)22(29)27-9-8-15-16(11-23)21(30-19(15)12-27)24-20(28)14-6-4-3-5-7-14/h3-7,10,13H,8-9,12H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: AVJMAVQUNBMJAO-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (CID 118735949) is N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

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

The canonical SMILES for N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is CC(C)c1cc(C(=O)N2CCc3c(sc(NC(=O)c4ccccc4)c3C#N)C2)n[nH]1.

What is the InChIKey of N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The InChIKey is AVJMAVQUNBMJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13(2)17-10-18(26-25-17)22(29)27-9-8-15-16(11-23)21(30-19(15)12-27)24-20(28)14-6-4-3-5-7-14/h3-7,10,13H,8-9,12H2,1-2H3,(H,24,28)(H,25,26).

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

N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide has a molecular weight of 419.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 118735949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).