N-(4-bromo-2,3-dimethylphenyl)-2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetamide

C31H34BrN3O3S — CID 126199691

About N-(4-bromo-2,3-dimethylphenyl)-2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetamide

N-(4-bromo-2,3-dimethylphenyl)-2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetamide (PubChem CID 126199691) has the molecular formula C31H34BrN3O3S and a molecular weight of 608.60 g/mol. Its IUPAC name is N-(4-bromo-2,3-dimethylphenyl)-2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2,3-dimethylphenyl)-2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 126199691
• Molecular Formula: C31H34BrN3O3S
• Molecular Weight: 608.60 g/mol
• Exact Mass: 607.15
• IUPAC Name: N-(4-bromo-2,3-dimethylphenyl)-2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C
• InChI: InChI=1S/C31H34BrN3O3S/c1-18-19(2)25(11-10-24(18)32)35-29(36)17-38-26-12-7-20(13-27(26)37-6)16-34-30-23(15-33)22-9-8-21(31(3,4)5)14-28(22)39-30/h7,10-13,16,21H,8-9,14,17H2,1-6H3,(H,35,36)/t21-/m0/s1
• InChIKey: DHWWFKDZNAZFEN-NRFANRHFSA-N
• XLogP: 7.93
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.60
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetamide (CID 126199691) is N-(4-bromo-2,3-dimethylphenyl)-2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(4-bromo-2,3-dimethylphenyl)-2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetamide is COc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C.

What is the InChIKey of N-(4-bromo-2,3-dimethylphenyl)-2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetamide?

The InChIKey is DHWWFKDZNAZFEN-NRFANRHFSA-N. The full InChI is InChI=1S/C31H34BrN3O3S/c1-18-19(2)25(11-10-24(18)32)35-29(36)17-38-26-12-7-20(13-27(26)37-6)16-34-30-23(15-33)22-9-8-21(31(3,4)5)14-28(22)39-30/h7,10-13,16,21H,8-9,14,17H2,1-6H3,(H,35,36)/t21-/m0/s1.

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

N-(4-bromo-2,3-dimethylphenyl)-2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetamide has a molecular weight of 608.60 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2,3-dimethylphenyl)-2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126199691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).