2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene

C18H13BrS2 — CID 163803918

IUPAC2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene
SMILESCc1c(Br)sc2ccc(-c3sc4ccccc4c3C)cc12
InChIInChI=1S/C18H13BrS2/c1-10-13-5-3-4-6-15(13)20-17(10)12-7-8-16-14(9-12)11(2)18(19)21-16/h3-9H,1-2H3
InChIKeyNHIVAUNGGLKFEH-UHFFFAOYSA-N
MW373.34 g/mol
LogP7.16
Rot. Bonds1

About 2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene

2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene (PubChem CID 163803918) has the molecular formula C18H13BrS2 and a molecular weight of 373.34 g/mol. Its IUPAC name is 2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene.

Molecular Properties

Compound Name2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene
PubChem CID163803918
Molecular FormulaC18H13BrS2
Molecular Weight373.34 g/mol
Exact Mass371.96
IUPAC Name2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene
SMILESCc1c(Br)sc2ccc(-c3sc4ccccc4c3C)cc12
InChIInChI=1S/C18H13BrS2/c1-10-13-5-3-4-6-15(13)20-17(10)12-7-8-16-14(9-12)11(2)18(19)21-16/h3-9H,1-2H3
InChIKeyNHIVAUNGGLKFEH-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.34
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 58084654
5-methyl-2-(3-methyl-1-benzothiophen-2-yl)-3-(4-methylphenyl)-1H-indole
CID 176907994
2-(4-iodophenyl)dibenzothiophene
CID 118465203
3-methyl-2-prop-1-enyl-5-triphenylen-2-yl-1-benzothiophene
CID 123337360
5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 16643878
2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene
CID 135245249
2-(3-methyl-1-benzothiophen-2-yl)quinoxaline
CID 14099248
2-bromodibenzothiophene;dibenzothiophene
CID 158379286
(3-bromophenyl)-(3-methyl-1-benzothiophen-2-yl)methanol
CID 67186585
1-[3-(3-bromo-1-benzothiophen-2-yl)phenyl]ethanone
CID 132969062
7-bromo-2-dibenzothiophen-2-yldibenzofuran
CID 170101109
4-(5-chloro-3-methyl-1-benzothiophen-2-yl)pyridin-2-amine
CID 24878164

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene?
The IUPAC name of 2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene (CID 163803918) is 2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene.
What is the SMILES notation for 2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene?
The canonical SMILES for 2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene is Cc1c(Br)sc2ccc(-c3sc4ccccc4c3C)cc12.
What is the InChIKey of 2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene?
The InChIKey is NHIVAUNGGLKFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrS2/c1-10-13-5-3-4-6-15(13)20-17(10)12-7-8-16-14(9-12)11(2)18(19)21-16/h3-9H,1-2H3.
What are the key properties of 2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene?
2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene has a molecular weight of 373.34 g/mol, XLogP of 7.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene is sourced from PubChem (CID 163803918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).