2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene

C22H16O2S — CID 134594148

IUPAC2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene
SMILESC#Cc1cc(OC)ccc1-c1ccc(-c2ccc(OC)cc2C#C)s1
InChIInChI=1S/C22H16O2S/c1-5-15-13-17(23-3)7-9-19(15)21-11-12-22(25-21)20-10-8-18(24-4)14-16(20)6-2/h1-2,7-14H,3-4H3
InChIKeyQEHUZDOCOZQPMU-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.06
Rot. Bonds4

About 2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene

2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene (PubChem CID 134594148) has the molecular formula C22H16O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene.

Molecular Properties

Compound Name2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene
PubChem CID134594148
Molecular FormulaC22H16O2S
Molecular Weight344.44 g/mol
Exact Mass344.09
IUPAC Name2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene
SMILESC#Cc1cc(OC)ccc1-c1ccc(-c2ccc(OC)cc2C#C)s1
InChIInChI=1S/C22H16O2S/c1-5-15-13-17(23-3)7-9-19(15)21-11-12-22(25-21)20-10-8-18(24-4)14-16(20)6-2/h1-2,7-14H,3-4H3
InChIKeyQEHUZDOCOZQPMU-UHFFFAOYSA-N
XLogP5.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethynyl-5-methoxybenzonitrile
CID 166529929
2-(2-ethynyl-4-methoxyphenyl)-1-benzofuran
CID 122232359
1-ethynyl-4-methoxy-2-phenylbenzene
CID 101442294
2-ethynyl-4-methoxy-1-(2-phenylmethoxyphenyl)benzene
CID 168720092
(2-ethynyl-5-methoxyphenyl)methanamine
CID 130535133
2-ethynyl-5-(3-methoxyphenyl)thiophene
CID 146676306
2,5-bis[5-(6-methoxynaphthalen-2-yl)thiophen-2-yl]thiophene
CID 102235498
1-ethynyl-2-(3-methoxyphenoxy)benzene
CID 173156561
1-ethynyl-4-methoxy-2-(2-methylprop-1-enyl)benzene
CID 71420638
2,5-bis[4-(4-methoxyphenyl)phenyl]thiophene
CID 16751334
4-methoxy-1-[4-(4-methoxy-2-prop-1-ynylphenyl)phenyl]-2-prop-1-ynylbenzene
CID 134943296
2-(2-ethynyl-5-methoxyphenyl)pyridine
CID 87144328

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene?
The IUPAC name of 2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene (CID 134594148) is 2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene.
What is the SMILES notation for 2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene?
The canonical SMILES for 2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene is C#Cc1cc(OC)ccc1-c1ccc(-c2ccc(OC)cc2C#C)s1.
What is the InChIKey of 2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene?
The InChIKey is QEHUZDOCOZQPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2S/c1-5-15-13-17(23-3)7-9-19(15)21-11-12-22(25-21)20-10-8-18(24-4)14-16(20)6-2/h1-2,7-14H,3-4H3.
What are the key properties of 2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene?
2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene has a molecular weight of 344.44 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-ethynyl-4-methoxyphenyl)thiophene is sourced from PubChem (CID 134594148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).