N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide

C20H21Cl2N3OS — CID 2498643

About N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide (PubChem CID 2498643) has the molecular formula C20H21Cl2N3OS and a molecular weight of 422.38 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide.

Molecular Properties

• Compound Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide
• PubChem CID: 2498643
• Molecular Formula: C20H21Cl2N3OS
• Molecular Weight: 422.38 g/mol
• Exact Mass: 421.08
• IUPAC Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)CN(C)Cc3cccc(Cl)c3Cl)c2C#N)C1
• InChI: InChI=1S/C20H21Cl2N3OS/c1-12-6-7-14-15(9-23)20(27-17(14)8-12)24-18(26)11-25(2)10-13-4-3-5-16(21)19(13)22/h3-5,12H,6-8,10-11H2,1-2H3,(H,24,26)/t12-/m1/s1
• InChIKey: ZXBYEHWIZAQGLJ-GFCCVEGCSA-N
• XLogP: 5.12
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.38
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide?

The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide (CID 2498643) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide.

What is the SMILES notation for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide?

The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide is C[C@@H]1CCc2c(sc(NC(=O)CN(C)Cc3cccc(Cl)c3Cl)c2C#N)C1.

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

The InChIKey is ZXBYEHWIZAQGLJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21Cl2N3OS/c1-12-6-7-14-15(9-23)20(27-17(14)8-12)24-18(26)11-25(2)10-13-4-3-5-16(21)19(13)22/h3-5,12H,6-8,10-11H2,1-2H3,(H,24,26)/t12-/m1/s1.

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide has a molecular weight of 422.38 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 2498643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).