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

C21H18FN3OS2 — CID 41139136

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 41139136) has the molecular formula C21H18FN3OS2 and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
• PubChem CID: 41139136
• Molecular Formula: C21H18FN3OS2
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.09
• IUPAC Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)Cc3csc(-c4ccc(F)cc4)n3)c2C#N)C1
• InChI: InChI=1S/C21H18FN3OS2/c1-12-2-7-16-17(10-23)21(28-18(16)8-12)25-19(26)9-15-11-27-20(24-15)13-3-5-14(22)6-4-13/h3-6,11-12H,2,7-9H2,1H3,(H,25,26)/t12-/m1/s1
• InChIKey: XGNREDOUUDQPJD-GFCCVEGCSA-N
• XLogP: 5.19
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide (CID 41139136) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide.

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

The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide is C[C@@H]1CCc2c(sc(NC(=O)Cc3csc(-c4ccc(F)cc4)n3)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-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide?

The InChIKey is XGNREDOUUDQPJD-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18FN3OS2/c1-12-2-7-16-17(10-23)21(28-18(16)8-12)25-19(26)9-15-11-27-20(24-15)13-3-5-14(22)6-4-13/h3-6,11-12H,2,7-9H2,1H3,(H,25,26)/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-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide?

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 41139136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).