2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide

C22H21N5O3S2 — CID 10928761

About 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide

2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 10928761) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
• PubChem CID: 10928761
• Molecular Formula: C22H21N5O3S2
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.11
• IUPAC Name: 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
• SMILES: N#Cc1c(NCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)sc2c1CCCC2
• InChI: InChI=1S/C22H21N5O3S2/c23-13-18-17-5-1-2-6-19(17)31-22(18)25-14-21(28)26-15-8-10-16(11-9-15)32(29,30)27-20-7-3-4-12-24-20/h3-4,7-12,25H,1-2,5-6,14H2,(H,24,27)(H,26,28)
• InChIKey: LNSZJLKBAKGCFE-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 123.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide?

The IUPAC name of 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide (CID 10928761) is 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide.

What is the SMILES notation for 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide?

The canonical SMILES for 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide is N#Cc1c(NCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)sc2c1CCCC2.

What is the InChIKey of 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide?

The InChIKey is LNSZJLKBAKGCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c23-13-18-17-5-1-2-6-19(17)31-22(18)25-14-21(28)26-15-8-10-16(11-9-15)32(29,30)27-20-7-3-4-12-24-20/h3-4,7-12,25H,1-2,5-6,14H2,(H,24,27)(H,26,28).

What are the key properties of 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide?

2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 467.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 10928761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).