(3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide

C27H22BrNO2S — CID 131986197

About (3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide

(3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide (PubChem CID 131986197) has the molecular formula C27H22BrNO2S and a molecular weight of 504.45 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide.

Molecular Properties

• Compound Name: (3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
• PubChem CID: 131986197
• Molecular Formula: C27H22BrNO2S
• Molecular Weight: 504.45 g/mol
• Exact Mass: 503.06
• IUPAC Name: (3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
• SMILES: CC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3scc(-c4ccccc4Br)c3c2)cc1
• InChI: InChI=1S/C27H22BrNO2S/c1-2-5-20(15-27(29)30)19-9-11-21(12-10-19)31-16-18-8-13-26-23(14-18)24(17-32-26)22-6-3-4-7-25(22)28/h3-4,6-14,17,20H,15-16H2,1H3,(H2,29,30)/t20-/m0/s1
• InChIKey: DOWMYEYAZLRAOA-FQEVSTJZSA-N
• XLogP: 6.89
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?

The IUPAC name of (3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide (CID 131986197) is (3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide.

What is the SMILES notation for (3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?

The canonical SMILES for (3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide is CC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3scc(-c4ccccc4Br)c3c2)cc1.

What is the InChIKey of (3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?

The InChIKey is DOWMYEYAZLRAOA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22BrNO2S/c1-2-5-20(15-27(29)30)19-9-11-21(12-10-19)31-16-18-8-13-26-23(14-18)24(17-32-26)22-6-3-4-7-25(22)28/h3-4,6-14,17,20H,15-16H2,1H3,(H2,29,30)/t20-/m0/s1.

What are the key properties of (3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?

(3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide has a molecular weight of 504.45 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide is sourced from PubChem (CID 131986197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).