2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

C23H28N2O2S — CID 3430512

About 2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (PubChem CID 3430512) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• PubChem CID: 3430512
• Molecular Formula: C23H28N2O2S
• Molecular Weight: 396.56 g/mol
• Exact Mass: 396.19
• IUPAC Name: 2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
• SMILES: CC1CCc2c(sc(NC(=O)C(C)Oc3ccc(C(C)(C)C)cc3)c2C#N)C1
• InChI: InChI=1S/C23H28N2O2S/c1-14-6-11-18-19(13-24)22(28-20(18)12-14)25-21(26)15(2)27-17-9-7-16(8-10-17)23(3,4)5/h7-10,14-15H,6,11-12H2,1-5H3,(H,25,26)
• InChIKey: KYMGVRFSOBBNNH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?

The IUPAC name of 2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (CID 3430512) is 2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?

The canonical SMILES for 2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is CC1CCc2c(sc(NC(=O)C(C)Oc3ccc(C(C)(C)C)cc3)c2C#N)C1.

What is the InChIKey of 2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?

The InChIKey is KYMGVRFSOBBNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-14-6-11-18-19(13-24)22(28-20(18)12-14)25-21(26)15(2)27-17-9-7-16(8-10-17)23(3,4)5/h7-10,14-15H,6,11-12H2,1-5H3,(H,25,26).

What are the key properties of 2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?

2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide has a molecular weight of 396.56 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is sourced from PubChem (CID 3430512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).