N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide

C24H31N4OS+ — CID 7826037

About N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 7826037) has the molecular formula C24H31N4OS+ and a molecular weight of 423.61 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
• PubChem CID: 7826037
• Molecular Formula: C24H31N4OS+
• Molecular Weight: 423.61 g/mol
• Exact Mass: 423.22
• IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
• SMILES: Cc1cccc(N2CC[NH+](CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)c1C
• InChI: InChI=1S/C24H30N4OS/c1-16-7-8-19-20(14-25)24(30-22(19)13-16)26-23(29)15-27-9-11-28(12-10-27)21-6-4-5-17(2)18(21)3/h4-6,16H,7-13,15H2,1-3H3,(H,26,29)/p+1/t16-/m0/s1
• InChIKey: SSRYLMHZVOZGCF-INIZCTEOSA-O
• XLogP: 2.71
• TPSA: 60.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.61
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?

The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide (CID 7826037) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide.

What is the SMILES notation for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?

The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide is Cc1cccc(N2CC[NH+](CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)c1C.

What is the InChIKey of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?

The InChIKey is SSRYLMHZVOZGCF-INIZCTEOSA-O. The full InChI is InChI=1S/C24H30N4OS/c1-16-7-8-19-20(14-25)24(30-22(19)13-16)26-23(29)15-27-9-11-28(12-10-27)21-6-4-5-17(2)18(21)3/h4-6,16H,7-13,15H2,1-3H3,(H,26,29)/p+1/t16-/m0/s1.

What are the key properties of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 423.61 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7826037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).