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

C16H21N4O2S+ — CID 2657053

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

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide (PubChem CID 2657053) has the molecular formula C16H21N4O2S+ and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-oxopiperazin-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-(3-oxopiperazin-1-ium-1-yl)acetamide
• PubChem CID: 2657053
• Molecular Formula: C16H21N4O2S+
• Molecular Weight: 333.44 g/mol
• Exact Mass: 333.14
• IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
• SMILES: C[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCNC(=O)C3)c2C#N)C1
• InChI: InChI=1S/C16H20N4O2S/c1-10-2-3-11-12(7-17)16(23-13(11)6-10)19-15(22)9-20-5-4-18-14(21)8-20/h10H,2-6,8-9H2,1H3,(H,18,21)(H,19,22)/p+1/t10-/m0/s1
• InChIKey: QEYMHIHABUCLHE-JTQLQIEISA-O
• XLogP: -0.30
• TPSA: 86.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.44
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	3
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-(3-oxopiperazin-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-(3-oxopiperazin-1-ium-1-yl)acetamide (CID 2657053) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-oxopiperazin-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-(3-oxopiperazin-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-(3-oxopiperazin-1-ium-1-yl)acetamide is C[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCNC(=O)C3)c2C#N)C1.

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

The InChIKey is QEYMHIHABUCLHE-JTQLQIEISA-O. The full InChI is InChI=1S/C16H20N4O2S/c1-10-2-3-11-12(7-17)16(23-13(11)6-10)19-15(22)9-20-5-4-18-14(21)8-20/h10H,2-6,8-9H2,1H3,(H,18,21)(H,19,22)/p+1/t10-/m0/s1.

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

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide has a molecular weight of 333.44 g/mol, XLogP of -0.30, 3 rotatable bonds, 3 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-(3-oxopiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 2657053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).