(E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid

C17H10O2S — CID 141475016

IUPAC(E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid
SMILESO=C(O)/C(C#Cc1ccccc1)=C/C#Cc1cccs1
InChIInChI=1S/C17H10O2S/c18-17(19)15(8-4-9-16-10-5-13-20-16)12-11-14-6-2-1-3-7-14/h1-3,5-8,10,13H,(H,18,19)/b15-8+
InChIKeyIXVQUDMYQKRVMB-OVCLIPMQSA-N
MW278.33 g/mol
LogP3.16
Rot. Bonds1

About (E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid

(E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid (PubChem CID 141475016) has the molecular formula C17H10O2S and a molecular weight of 278.33 g/mol. Its IUPAC name is (E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid.

Molecular Properties

Compound Name(E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid
PubChem CID141475016
Molecular FormulaC17H10O2S
Molecular Weight278.33 g/mol
Exact Mass278.04
IUPAC Name(E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid
SMILESO=C(O)/C(C#Cc1ccccc1)=C/C#Cc1cccs1
InChIInChI=1S/C17H10O2S/c18-17(19)15(8-4-9-16-10-5-13-20-16)12-11-14-6-2-1-3-7-14/h1-3,5-8,10,13H,(H,18,19)/b15-8+
InChIKeyIXVQUDMYQKRVMB-OVCLIPMQSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-1,4-diphenylbut-3-yn-1-one
CID 75059883
N-[2-[(Z)-1-thiophen-2-ylpent-3-en-1-yn-3-yl]phenyl]methanimine
CID 144680106
1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
(E)-2-cyano-N,5-diphenylpent-2-en-4-ynamide
CID 100985108
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile
CID 71374577
1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one
CID 18175426
N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30395696
2-[2-(benzenesulfonyl)ethynyl]thiophene
CID 162405289
(E)-N-methyl-5-phenylpent-2-en-4-ynamide
CID 166437906
4-thiophen-2-ylbut-3-ynenitrile
CID 170474196
2-[2-(4-bromophenyl)ethynyl]thiophene
CID 691687

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid?
The IUPAC name of (E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid (CID 141475016) is (E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid.
What is the SMILES notation for (E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid?
The canonical SMILES for (E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid is O=C(O)/C(C#Cc1ccccc1)=C/C#Cc1cccs1.
What is the InChIKey of (E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid?
The InChIKey is IXVQUDMYQKRVMB-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H10O2S/c18-17(19)15(8-4-9-16-10-5-13-20-16)12-11-14-6-2-1-3-7-14/h1-3,5-8,10,13H,(H,18,19)/b15-8+.
What are the key properties of (E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid?
(E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid has a molecular weight of 278.33 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-phenylethynyl)-5-thiophen-2-ylpent-2-en-4-ynoic acid is sourced from PubChem (CID 141475016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).