3-(3-ethynyl-4-methoxyphenyl)thiophene

C13H10OS — CID 172650437

IUPAC3-(3-ethynyl-4-methoxyphenyl)thiophene
SMILESC#Cc1cc(-c2ccsc2)ccc1OC
InChIInChI=1S/C13H10OS/c1-3-10-8-11(4-5-13(10)14-2)12-6-7-15-9-12/h1,4-9H,2H3
InChIKeyNSDNAAHMGPLTPW-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.40
Rot. Bonds2

About 3-(3-ethynyl-4-methoxyphenyl)thiophene

3-(3-ethynyl-4-methoxyphenyl)thiophene (PubChem CID 172650437) has the molecular formula C13H10OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(3-ethynyl-4-methoxyphenyl)thiophene.

Molecular Properties

Compound Name3-(3-ethynyl-4-methoxyphenyl)thiophene
PubChem CID172650437
Molecular FormulaC13H10OS
Molecular Weight214.29 g/mol
Exact Mass214.05
IUPAC Name3-(3-ethynyl-4-methoxyphenyl)thiophene
SMILESC#Cc1cc(-c2ccsc2)ccc1OC
InChIInChI=1S/C13H10OS/c1-3-10-8-11(4-5-13(10)14-2)12-6-7-15-9-12/h1,4-9H,2H3
InChIKeyNSDNAAHMGPLTPW-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethynyl-6-methoxyphenyl)thiophene
CID 172650324
4-(4-ethylphenyl)-2-ethynyl-1-methoxybenzene
CID 166436378
2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene
CID 166436384
2-amino-5-thiophen-3-ylbenzonitrile
CID 23434182
N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline
CID 90917753
3-methoxy-5-thiophen-3-ylphenol
CID 53220697
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
2-ethoxy-5-thiophen-3-ylbenzaldehyde
CID 172650297
4-(3-chlorophenyl)-1-ethynyl-2-methoxybenzene
CID 146034914
1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
CID 68910717
3-(3-methylphenyl)thiophene
CID 4130346
4-(3-ethylphenyl)-1-ethynyl-2-methoxybenzene
CID 146037648

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethynyl-4-methoxyphenyl)thiophene?
The IUPAC name of 3-(3-ethynyl-4-methoxyphenyl)thiophene (CID 172650437) is 3-(3-ethynyl-4-methoxyphenyl)thiophene.
What is the SMILES notation for 3-(3-ethynyl-4-methoxyphenyl)thiophene?
The canonical SMILES for 3-(3-ethynyl-4-methoxyphenyl)thiophene is C#Cc1cc(-c2ccsc2)ccc1OC.
What is the InChIKey of 3-(3-ethynyl-4-methoxyphenyl)thiophene?
The InChIKey is NSDNAAHMGPLTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10OS/c1-3-10-8-11(4-5-13(10)14-2)12-6-7-15-9-12/h1,4-9H,2H3.
What are the key properties of 3-(3-ethynyl-4-methoxyphenyl)thiophene?
3-(3-ethynyl-4-methoxyphenyl)thiophene has a molecular weight of 214.29 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethynyl-4-methoxyphenyl)thiophene is sourced from PubChem (CID 172650437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).