3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid

C129H113Br2F3O17S5 — CID 167617250

About 3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid

3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid (PubChem CID 167617250) has the molecular formula C129H113Br2F3O17S5 and a molecular weight of 2312.44 g/mol. Its IUPAC name is 3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid
• PubChem CID: 167617250
• Molecular Formula: C129H113Br2F3O17S5
• Molecular Weight: 2312.44 g/mol
• Exact Mass: 2308.49
• IUPAC Name: 3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid
• SMILES: C.C.COc1ccc2c(Br)c(-c3ccc(C)cc3)sc2c1.COc1ccc2c(Oc3ccc(O)cc3)c(-c3ccc(C)cc3)sc2c1.COc1ccc2c(Oc3ccc(OCc4ccccc4)cc3)c(-c3ccc(C)cc3)sc2c1.COc1ccc2c(c1)S(=O)C(c1ccc(C)cc1)=C2Br.COc1ccc2c(c1)S(=O)C(c1ccc(C)cc1)=C2Oc1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F.Oc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C29H24O4S.C29H24O3S.C22H18O3S.C16H13BrO2S.C16H13BrOS.C13H12O2.C2HF3O2.2CH4/c1-20-8-10-22(11-9-20)29-28(26-17-16-25(31-2)18-27(26)34(29)30)33-24-14-12-23(13-15-24)32-19-21-6-4-3-5-7-21;1-20-8-10-22(11-9-20)29-28(26-17-16-25(30-2)18-27(26)33-29)32-24-14-12-23(13-15-24)31-19-21-6-4-3-5-7-21;1-14-3-5-15(6-4-14)22-21(25-17-9-7-16(23)8-10-17)19-12-11-18(24-2)13-20(19)26-22;1-10-3-5-11(6-4-10)16-15(17)13-8-7-12(19-2)9-14(13)20(16)18;1-10-3-5-11(6-4-10)16-15(17)13-8-7-12(18-2)9-14(13)19-16;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;3-2(4,5)1(6)7;;/h3-18H,19H2,1-2H3;3-18H,19H2,1-2H3;3-13,23H,1-2H3;3-9H,1-2H3;3-9H,1-2H3;1-9,14H,10H2;(H,6,7);2*1H4
• InChIKey: GETPADQRAKMQHL-UHFFFAOYSA-N
• XLogP: 36.12
• TPSA: 213.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2312.44
LogP ≤ 5	36.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid (CID 167617250) is 3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid is C.C.COc1ccc2c(Br)c(-c3ccc(C)cc3)sc2c1.COc1ccc2c(Oc3ccc(O)cc3)c(-c3ccc(C)cc3)sc2c1.COc1ccc2c(Oc3ccc(OCc4ccccc4)cc3)c(-c3ccc(C)cc3)sc2c1.COc1ccc2c(c1)S(=O)C(c1ccc(C)cc1)=C2Br.COc1ccc2c(c1)S(=O)C(c1ccc(C)cc1)=C2Oc1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F.Oc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid?

The InChIKey is GETPADQRAKMQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O4S.C29H24O3S.C22H18O3S.C16H13BrO2S.C16H13BrOS.C13H12O2.C2HF3O2.2CH4/c1-20-8-10-22(11-9-20)29-28(26-17-16-25(31-2)18-27(26)34(29)30)33-24-14-12-23(13-15-24)32-19-21-6-4-3-5-7-21;1-20-8-10-22(11-9-20)29-28(26-17-16-25(30-2)18-27(26)33-29)32-24-14-12-23(13-15-24)31-19-21-6-4-3-5-7-21;1-14-3-5-15(6-4-14)22-21(25-17-9-7-16(23)8-10-17)19-12-11-18(24-2)13-20(19)26-22;1-10-3-5-11(6-4-10)16-15(17)13-8-7-12(19-2)9-14(13)20(16)18;1-10-3-5-11(6-4-10)16-15(17)13-8-7-12(18-2)9-14(13)19-16;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;3-2(4,5)1(6)7;;/h3-18H,19H2,1-2H3;3-18H,19H2,1-2H3;3-13,23H,1-2H3;3-9H,1-2H3;3-9H,1-2H3;1-9,14H,10H2;(H,6,7);2*1H4.

What are the key properties of 3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid?

3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid has a molecular weight of 2312.44 g/mol, XLogP of 36.12, 25 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene;3-bromo-6-methoxy-2-(4-methylphenyl)-1-benzothiophene 1-oxide;methane;4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene;6-methoxy-2-(4-methylphenyl)-3-(4-phenylmethoxyphenoxy)-1-benzothiophene 1-oxide;4-phenylmethoxyphenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167617250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).