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

C20H16ClN5O2S — CID 118735954

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

4-chloro-N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (PubChem CID 118735954) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is 4-chloro-N-[3-cyano-6-(5-methyl-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-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• PubChem CID: 118735954
• Molecular Formula: C20H16ClN5O2S
• Molecular Weight: 425.90 g/mol
• Exact Mass: 425.07
• IUPAC Name: 4-chloro-N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• SMILES: Cc1cc(C(=O)N2CCc3c(sc(NC(=O)c4ccc(Cl)cc4)c3C#N)C2)n[nH]1
• InChI: InChI=1S/C20H16ClN5O2S/c1-11-8-16(25-24-11)20(28)26-7-6-14-15(9-22)19(29-17(14)10-26)23-18(27)12-2-4-13(21)5-3-12/h2-5,8H,6-7,10H2,1H3,(H,23,27)(H,24,25)
• InChIKey: UYWUDYKKGKCPIY-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.90
LogP ≤ 5	3.76
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-methyl-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-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (CID 118735954) is 4-chloro-N-[3-cyano-6-(5-methyl-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-methyl-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-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is Cc1cc(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-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The InChIKey is UYWUDYKKGKCPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c1-11-8-16(25-24-11)20(28)26-7-6-14-15(9-22)19(29-17(14)10-26)23-18(27)12-2-4-13(21)5-3-12/h2-5,8H,6-7,10H2,1H3,(H,23,27)(H,24,25).

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

4-chloro-N-[3-cyano-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide has a molecular weight of 425.90 g/mol, XLogP of 3.76, 3 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-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 118735954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).