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

C23H23N3O2S — CID 8696298

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

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide (PubChem CID 8696298) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
• PubChem CID: 8696298
• Molecular Formula: C23H23N3O2S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.15
• IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
• SMILES: C[C@H]1CCc2c(sc(NC(=O)CN[C@@H](c3ccccc3)c3ccco3)c2C#N)C1
• InChI: InChI=1S/C23H23N3O2S/c1-15-9-10-17-18(13-24)23(29-20(17)12-15)26-21(27)14-25-22(19-8-5-11-28-19)16-6-3-2-4-7-16/h2-8,11,15,22,25H,9-10,12,14H2,1H3,(H,26,27)/t15-,22-/m0/s1
• InChIKey: VLNGHTZHMBEADT-NYHFZMIOSA-N
• XLogP: 4.66
• TPSA: 78.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide?

The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide (CID 8696298) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide.

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

The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide is C[C@H]1CCc2c(sc(NC(=O)CN[C@@H](c3ccccc3)c3ccco3)c2C#N)C1.

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

The InChIKey is VLNGHTZHMBEADT-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-15-9-10-17-18(13-24)23(29-20(17)12-15)26-21(27)14-25-22(19-8-5-11-28-19)16-6-3-2-4-7-16/h2-8,11,15,22,25H,9-10,12,14H2,1H3,(H,26,27)/t15-,22-/m0/s1.

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

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide has a molecular weight of 405.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide is sourced from PubChem (CID 8696298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).