2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene

C16H9BrS — CID 3808770

IUPAC2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene
SMILESBrc1ccc(C#Cc2cc3ccccc3s2)cc1
InChIInChI=1S/C16H9BrS/c17-14-8-5-12(6-9-14)7-10-15-11-13-3-1-2-4-16(13)18-15/h1-6,8-9,11H
InChIKeySFQJBTBQCONHMX-UHFFFAOYSA-N
MW313.22 g/mol
LogP5.06
Rot. Bonds

About 2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene

2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene (PubChem CID 3808770) has the molecular formula C16H9BrS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene
PubChem CID3808770
Molecular FormulaC16H9BrS
Molecular Weight313.22 g/mol
Exact Mass311.96
IUPAC Name2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene
SMILESBrc1ccc(C#Cc2cc3ccccc3s2)cc1
InChIInChI=1S/C16H9BrS/c17-14-8-5-12(6-9-14)7-10-15-11-13-3-1-2-4-16(13)18-15/h1-6,8-9,11H
InChIKeySFQJBTBQCONHMX-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.22
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole
CID 58131911
4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol
CID 134106427
3-(1-benzothiophen-2-yl)prop-2-yn-1-ol
CID 119092619
2-[2-[(1E,3Z,5E,7Z)-2,5,7,8-tetrakis(1-benzothiophen-2-yl)-3,4,6-tris[2-(1-benzothiophen-2-yl)ethynyl]cycloocta-1,3,5,7-tetraen-1-yl]ethynyl]-1-benzothiophene
CID 101073097
4-(1-benzothiophen-2-yl)but-3-ynamide
CID 170473168
bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene
CID 141228523
2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596944
2-[(3-bromophenyl)methyl]-1-benzothiophene
CID 67069102
7-[2-(4-methylphenyl)ethynyl]-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15,17,19-decaene
CID 89117119
N-methyl-1-benzothiophen-2-amine
CID 18186472
N-[2-(1-benzothiophen-2-ylsulfonylamino)-4-bromophenyl]-1-benzothiophene-2-sulfonamide
CID 11505180
6-(2-phenylethynyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 135242864

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene?
The IUPAC name of 2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene (CID 3808770) is 2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene?
The canonical SMILES for 2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene is Brc1ccc(C#Cc2cc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene?
The InChIKey is SFQJBTBQCONHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrS/c17-14-8-5-12(6-9-14)7-10-15-11-13-3-1-2-4-16(13)18-15/h1-6,8-9,11H.
What are the key properties of 2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene?
2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene has a molecular weight of 313.22 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene is sourced from PubChem (CID 3808770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).