ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate

C12H14O3S — CID 170470842

IUPACethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1csc(COC)c1
InChIInChI=1S/C12H14O3S/c1-3-15-12(13)6-4-5-10-7-11(8-14-2)16-9-10/h7,9H,3,6,8H2,1-2H3
InChIKeyIQBOIMKMHGBLEA-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.20
Rot. Bonds4

About ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate

ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate (PubChem CID 170470842) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate
PubChem CID170470842
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Nameethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1csc(COC)c1
InChIInChI=1S/C12H14O3S/c1-3-15-12(13)6-4-5-10-7-11(8-14-2)16-9-10/h7,9H,3,6,8H2,1-2H3
InChIKeyIQBOIMKMHGBLEA-UHFFFAOYSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate
CID 170470664
4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynenitrile
CID 170474405
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-thiophen-2-ylbut-3-ynoate
CID 170470618
ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802
ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate
CID 170471261
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265
ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
CID 170471100
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate?
The IUPAC name of ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate (CID 170470842) is ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate?
The canonical SMILES for ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate is CCOC(=O)CC#Cc1csc(COC)c1.
What is the InChIKey of ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate?
The InChIKey is IQBOIMKMHGBLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-3-15-12(13)6-4-5-10-7-11(8-14-2)16-9-10/h7,9H,3,6,8H2,1-2H3.
What are the key properties of ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate?
ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate has a molecular weight of 238.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate is sourced from PubChem (CID 170470842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).