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

C24H22N2O2S — CID 2198579

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide (PubChem CID 2198579) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide
• PubChem CID: 2198579
• Molecular Formula: C24H22N2O2S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.14
• IUPAC Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)c3ccc(OCc4ccccc4)cc3)c2C#N)C1
• InChI: InChI=1S/C24H22N2O2S/c1-16-7-12-20-21(14-25)24(29-22(20)13-16)26-23(27)18-8-10-19(11-9-18)28-15-17-5-3-2-4-6-17/h2-6,8-11,16H,7,12-13,15H2,1H3,(H,26,27)/t16-/m1/s1
• InChIKey: XVUYSIVQJFASBY-MRXNPFEDSA-N
• XLogP: 5.58
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	5.58
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]-4-phenylmethoxybenzamide?

The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide (CID 2198579) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide.

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

The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide is C[C@@H]1CCc2c(sc(NC(=O)c3ccc(OCc4ccccc4)cc3)c2C#N)C1.

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

The InChIKey is XVUYSIVQJFASBY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-16-7-12-20-21(14-25)24(29-22(20)13-16)26-23(27)18-8-10-19(11-9-18)28-15-17-5-3-2-4-6-17/h2-6,8-11,16H,7,12-13,15H2,1H3,(H,26,27)/t16-/m1/s1.

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide has a molecular weight of 402.52 g/mol, XLogP of 5.58, 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]-4-phenylmethoxybenzamide is sourced from PubChem (CID 2198579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).