N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C26H30N2O3S — CID 3595152

About N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 3595152) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 3595152
• Molecular Formula: C26H30N2O3S
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.20
• IUPAC Name: N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: CC(NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC(C(C)(C)C)C2)c1ccccc1
• InChI: InChI=1S/C26H30N2O3S/c1-16(17-9-6-5-7-10-17)27-24(30)22-19-13-12-18(26(2,3)4)15-21(19)32-25(22)28-23(29)20-11-8-14-31-20/h5-11,14,16,18H,12-13,15H2,1-4H3,(H,27,30)(H,28,29)
• InChIKey: XWZJNYKSGJSUAG-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 3595152) is N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CC(NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC(C(C)(C)C)C2)c1ccccc1.

What is the InChIKey of N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The InChIKey is XWZJNYKSGJSUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-16(17-9-6-5-7-10-17)27-24(30)22-19-13-12-18(26(2,3)4)15-21(19)32-25(22)28-23(29)20-11-8-14-31-20/h5-11,14,16,18H,12-13,15H2,1-4H3,(H,27,30)(H,28,29).

What are the key properties of N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 450.60 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-tert-butyl-3-(1-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 3595152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).