3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone

C38H37BrOS2 — CID 54384087

IUPAC3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(C)c(C)c2C)sc2cc(C)ccc12.Cc1ccc2c(Br)c(-c3ccc(C)c(C)c3C)sc2c1
InChIInChI=1S/C20H20OS.C18H17BrS/c1-11-6-8-17-18(10-11)22-20(19(17)15(5)21)16-9-7-12(2)13(3)14(16)4;1-10-5-7-15-16(9-10)20-18(17(15)19)14-8-6-11(2)12(3)13(14)4/h6-10H,1-5H3;5-9H,1-4H3
InChIKeyVBZVBLGSDRPMTG-UHFFFAOYSA-N
MW653.75 g/mol
LogP12.57
Rot. Bonds3

About 3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone

3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone (PubChem CID 54384087) has the molecular formula C38H37BrOS2 and a molecular weight of 653.75 g/mol. Its IUPAC name is 3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone.

Molecular Properties

Compound Name3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone
PubChem CID54384087
Molecular FormulaC38H37BrOS2
Molecular Weight653.75 g/mol
Exact Mass652.15
IUPAC Name3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(C)c(C)c2C)sc2cc(C)ccc12.Cc1ccc2c(Br)c(-c3ccc(C)c(C)c3C)sc2c1
InChIInChI=1S/C20H20OS.C18H17BrS/c1-11-6-8-17-18(10-11)22-20(19(17)15(5)21)16-9-7-12(2)13(3)14(16)4;1-10-5-7-15-16(9-10)20-18(17(15)19)14-8-6-11(2)12(3)13(14)4/h6-10H,1-5H3;5-9H,1-4H3
InChIKeyVBZVBLGSDRPMTG-UHFFFAOYSA-N
XLogP12.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-(2,3,6-trimethylphenyl)ethanone
CID 155747845
1-[6-bromo-3-(2,3,4-trimethylphenyl)-2-pyridinyl]ethanone
CID 156772736
(3,6-dimethyl-1-benzothiophen-2-yl)-(2-methylphenyl)methanone
CID 163711361
2-[(4-bromophenyl)carbamoylamino]-6-methyl-1-benzothiophene-3-carboxamide
CID 11281142
1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone
CID 132969062
2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol
CID 118011779
4-fluoro-3,7-dimethyldibenzothiophene
CID 146657158
1-(2,6-dimethyl-1H-indol-3-yl)ethanone
CID 51342127
3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole
CID 161283514
2-bromo-1-(2,6-dimethylnaphthalen-1-yl)ethanone
CID 125472731
4,7-dimethyl-1-(2,3,4-trimethylphenyl)isoquinoline
CID 58892469
2-(cyclopropanecarbonylamino)-6-methyl-1-benzothiophene-3-carboxamide
CID 11380311

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone?
The IUPAC name of 3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone (CID 54384087) is 3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone.
What is the SMILES notation for 3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone?
The canonical SMILES for 3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone is CC(=O)c1c(-c2ccc(C)c(C)c2C)sc2cc(C)ccc12.Cc1ccc2c(Br)c(-c3ccc(C)c(C)c3C)sc2c1.
What is the InChIKey of 3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone?
The InChIKey is VBZVBLGSDRPMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20OS.C18H17BrS/c1-11-6-8-17-18(10-11)22-20(19(17)15(5)21)16-9-7-12(2)13(3)14(16)4;1-10-5-7-15-16(9-10)20-18(17(15)19)14-8-6-11(2)12(3)13(14)4/h6-10H,1-5H3;5-9H,1-4H3.
What are the key properties of 3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone?
3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone has a molecular weight of 653.75 g/mol, XLogP of 12.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone is sourced from PubChem (CID 54384087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).