4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol

C22H12OS2 — CID 134106427

IUPAC4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol
SMILESOc1ccc(C#Cc2ccc(C#Cc3cc4ccccc4s3)s2)cc1
InChIInChI=1S/C22H12OS2/c23-18-8-5-16(6-9-18)7-10-19-11-12-20(24-19)13-14-21-15-17-3-1-2-4-22(17)25-21/h1-6,8-9,11-12,15,23H
InChIKeyQQOURXDUHGKXPM-UHFFFAOYSA-N
MW356.47 g/mol
LogP5.47
Rot. Bonds

About 4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol

4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol (PubChem CID 134106427) has the molecular formula C22H12OS2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol.

Molecular Properties

Compound Name4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol
PubChem CID134106427
Molecular FormulaC22H12OS2
Molecular Weight356.47 g/mol
Exact Mass356.03
IUPAC Name4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol
SMILESOc1ccc(C#Cc2ccc(C#Cc3cc4ccccc4s3)s2)cc1
InChIInChI=1S/C22H12OS2/c23-18-8-5-16(6-9-18)7-10-19-11-12-20(24-19)13-14-21-15-17-3-1-2-4-22(17)25-21/h1-6,8-9,11-12,15,23H
InChIKeyQQOURXDUHGKXPM-UHFFFAOYSA-N
XLogP5.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromophenyl)ethynyl]-1-benzothiophene
CID 3808770
2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole
CID 58131911
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
4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol
CID 130211166
4-[2-[5-(2-pyridin-4-ylethynyl)thiophen-2-yl]ethynyl]pyridine
CID 15900073
S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate
CID 102204329
4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71093897
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
4-[2-(2-aminophenyl)ethynyl]phenol
CID 130019366
N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol?
The IUPAC name of 4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol (CID 134106427) is 4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol.
What is the SMILES notation for 4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol?
The canonical SMILES for 4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol is Oc1ccc(C#Cc2ccc(C#Cc3cc4ccccc4s3)s2)cc1.
What is the InChIKey of 4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol?
The InChIKey is QQOURXDUHGKXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12OS2/c23-18-8-5-16(6-9-18)7-10-19-11-12-20(24-19)13-14-21-15-17-3-1-2-4-22(17)25-21/h1-6,8-9,11-12,15,23H.
What are the key properties of 4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol?
4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol has a molecular weight of 356.47 g/mol, XLogP of 5.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[2-(1-benzothiophen-2-yl)ethynyl]thiophen-2-yl]ethynyl]phenol is sourced from PubChem (CID 134106427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).