ethyl 4-thiophen-2-ylbut-3-ynoate

C10H10O2S — CID 170470618

IUPACethyl 4-thiophen-2-ylbut-3-ynoate
SMILESCCOC(=O)CC#Cc1cccs1
InChIInChI=1S/C10H10O2S/c1-2-12-10(11)7-3-5-9-6-4-8-13-9/h4,6,8H,2,7H2,1H3
InChIKeyFXVUKWWEWBHEKZ-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.05
Rot. Bonds2

About ethyl 4-thiophen-2-ylbut-3-ynoate

ethyl 4-thiophen-2-ylbut-3-ynoate (PubChem CID 170470618) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is ethyl 4-thiophen-2-ylbut-3-ynoate.

Molecular Properties

Compound Nameethyl 4-thiophen-2-ylbut-3-ynoate
PubChem CID170470618
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Nameethyl 4-thiophen-2-ylbut-3-ynoate
SMILESCCOC(=O)CC#Cc1cccs1
InChIInChI=1S/C10H10O2S/c1-2-12-10(11)7-3-5-9-6-4-8-13-9/h4,6,8H,2,7H2,1H3
InChIKeyFXVUKWWEWBHEKZ-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.05
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

4-thiophen-2-ylbut-3-ynyl acetate
CID 173182439
ethyl 2-(thiophen-2-ylmethoxy)acetate
CID 60730801
methyl (2R)-2-amino-5-thiophen-2-ylpent-4-ynoate
CID 15817196
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate
CID 170470964
ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
CID 170471488
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-(4-phenoxyphenyl)but-3-ynoate
CID 170472205

Frequently Asked Questions

What is the IUPAC name of ethyl 4-thiophen-2-ylbut-3-ynoate?
The IUPAC name of ethyl 4-thiophen-2-ylbut-3-ynoate (CID 170470618) is ethyl 4-thiophen-2-ylbut-3-ynoate.
What is the SMILES notation for ethyl 4-thiophen-2-ylbut-3-ynoate?
The canonical SMILES for ethyl 4-thiophen-2-ylbut-3-ynoate is CCOC(=O)CC#Cc1cccs1.
What is the InChIKey of ethyl 4-thiophen-2-ylbut-3-ynoate?
The InChIKey is FXVUKWWEWBHEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-2-12-10(11)7-3-5-9-6-4-8-13-9/h4,6,8H,2,7H2,1H3.
What are the key properties of ethyl 4-thiophen-2-ylbut-3-ynoate?
ethyl 4-thiophen-2-ylbut-3-ynoate has a molecular weight of 194.25 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-thiophen-2-ylbut-3-ynoate is sourced from PubChem (CID 170470618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).