5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide

C22H25ClN2O2S — CID 4216229

About 5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide

5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide (PubChem CID 4216229) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is 5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide
• PubChem CID: 4216229
• Molecular Formula: C22H25ClN2O2S
• Molecular Weight: 416.97 g/mol
• Exact Mass: 416.13
• IUPAC Name: 5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(Cl)ccc3OC)c2C#N)C1
• InChI: InChI=1S/C22H25ClN2O2S/c1-5-22(2,3)13-6-8-15-17(12-24)21(28-19(15)10-13)25-20(26)16-11-14(23)7-9-18(16)27-4/h7,9,11,13H,5-6,8,10H2,1-4H3,(H,25,26)
• InChIKey: PHYVZMTXNAZCQX-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.97
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide?

The IUPAC name of 5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide (CID 4216229) is 5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide.

What is the SMILES notation for 5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide?

The canonical SMILES for 5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide is CCC(C)(C)C1CCc2c(sc(NC(=O)c3cc(Cl)ccc3OC)c2C#N)C1.

What is the InChIKey of 5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide?

The InChIKey is PHYVZMTXNAZCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c1-5-22(2,3)13-6-8-15-17(12-24)21(28-19(15)10-13)25-20(26)16-11-14(23)7-9-18(16)27-4/h7,9,11,13H,5-6,8,10H2,1-4H3,(H,25,26).

What are the key properties of 5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide?

5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide has a molecular weight of 416.97 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 4216229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).