4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

C24H29BrN2O3S — CID 4691001

About 4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (PubChem CID 4691001) has the molecular formula C24H29BrN2O3S and a molecular weight of 505.48 g/mol. Its IUPAC name is 4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• PubChem CID: 4691001
• Molecular Formula: C24H29BrN2O3S
• Molecular Weight: 505.48 g/mol
• Exact Mass: 504.11
• IUPAC Name: 4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)N2CCOCC2)C1
• InChI: InChI=1S/C24H29BrN2O3S/c1-24(2,3)16-6-9-18-19(14-16)31-22(20(18)23(29)27-10-12-30-13-11-27)26-21(28)15-4-7-17(25)8-5-15/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,26,28)
• InChIKey: PPPCLJGUGYHLRI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide (CID 4691001) is 4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide.

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

The canonical SMILES for 4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(=O)N2CCOCC2)C1.

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

The InChIKey is PPPCLJGUGYHLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O3S/c1-24(2,3)16-6-9-18-19(14-16)31-22(20(18)23(29)27-10-12-30-13-11-27)26-21(28)15-4-7-17(25)8-5-15/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,26,28).

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

4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide has a molecular weight of 505.48 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide is sourced from PubChem (CID 4691001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).