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

C22H20ClN5O2S — CID 118735953

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

4-chloro-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 118735953) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 4-chloro-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: 4-chloro-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: 118735953
• Molecular Formula: C22H20ClN5O2S
• Molecular Weight: 453.96 g/mol
• Exact Mass: 453.10
• IUPAC Name: 4-chloro-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)c4ccc(Cl)cc4)c3C#N)C2)n[nH]1
• InChI: InChI=1S/C22H20ClN5O2S/c1-12(2)17-9-18(27-26-17)22(30)28-8-7-15-16(10-24)21(31-19(15)11-28)25-20(29)13-3-5-14(23)6-4-13/h3-6,9,12H,7-8,11H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: QWDZZXBTYVQINQ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.96
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-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 4-chloro-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 118735953) is 4-chloro-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 4-chloro-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 4-chloro-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)c4ccc(Cl)cc4)c3C#N)C2)n[nH]1.

What is the InChIKey of 4-chloro-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 QWDZZXBTYVQINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-12(2)17-9-18(27-26-17)22(30)28-8-7-15-16(10-24)21(31-19(15)11-28)25-20(29)13-3-5-14(23)6-4-13/h3-6,9,12H,7-8,11H2,1-2H3,(H,25,29)(H,26,27).

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

4-chloro-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 453.96 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-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 118735953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).