N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide

C28H30N2O3S — CID 4867850

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide (PubChem CID 4867850) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide
• PubChem CID: 4867850
• Molecular Formula: C28H30N2O3S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.20
• IUPAC Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide
• SMILES: COc1cccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CCC(C(C)(C)C)C4)cc2)c1
• InChI: InChI=1S/C28H30N2O3S/c1-28(2,3)20-12-13-23-24(16-29)27(34-25(23)14-20)30-26(31)19-10-8-18(9-11-19)17-33-22-7-5-6-21(15-22)32-4/h5-11,15,20H,12-14,17H2,1-4H3,(H,30,31)
• InChIKey: GXOQYEZOEOVKNC-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide?

The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide (CID 4867850) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide.

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

The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide is COc1cccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CCC(C(C)(C)C)C4)cc2)c1.

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

The InChIKey is GXOQYEZOEOVKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-28(2,3)20-12-13-23-24(16-29)27(34-25(23)14-20)30-26(31)19-10-8-18(9-11-19)17-33-22-7-5-6-21(15-22)32-4/h5-11,15,20H,12-14,17H2,1-4H3,(H,30,31).

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide has a molecular weight of 474.63 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide is sourced from PubChem (CID 4867850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).