methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate

C10H8O2S — CID 5319788

IUPACmethyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate
SMILESCOC(=O)/C=C/C#Cc1cccs1
InChIInChI=1S/C10H8O2S/c1-12-10(11)7-3-2-5-9-6-4-8-13-9/h3-4,6-8H,1H3/b7-3+
InChIKeySNVGZHAZJJXTEG-XVNBXDOJSA-N
MW192.24 g/mol
LogP1.83
Rot. Bonds1

About methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate

methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate (PubChem CID 5319788) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate.

Molecular Properties

Compound Namemethyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate
PubChem CID5319788
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Namemethyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate
SMILESCOC(=O)/C=C/C#Cc1cccs1
InChIInChI=1S/C10H8O2S/c1-12-10(11)7-3-2-5-9-6-4-8-13-9/h3-4,6-8H,1H3/b7-3+
InChIKeySNVGZHAZJJXTEG-XVNBXDOJSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate?
The IUPAC name of methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate (CID 5319788) is methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate.
What is the SMILES notation for methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate?
The canonical SMILES for methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate is COC(=O)/C=C/C#Cc1cccs1.
What is the InChIKey of methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate?
The InChIKey is SNVGZHAZJJXTEG-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H8O2S/c1-12-10(11)7-3-2-5-9-6-4-8-13-9/h3-4,6-8H,1H3/b7-3+.
What are the key properties of methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate?
methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate has a molecular weight of 192.24 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate is sourced from PubChem (CID 5319788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).