(E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid

C20H21NO2S — CID 176936589

IUPAC(E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCN(CC)c1ccc(C#Cc2ccc(/C=C/C(=O)O)s2)cc1
InChIInChI=1S/C20H21NO2S/c1-3-15-21(4-2)17-8-5-16(6-9-17)7-10-18-11-12-19(24-18)13-14-20(22)23/h5-6,8-9,11-14H,3-4,15H2,1-2H3,(H,22,23)/b14-13+
InChIKeyXBGARTYVGKXEBZ-BUHFOSPRSA-N
MW339.46 g/mol
LogP4.48
Rot. Bonds6

About (E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 176936589) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is (E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID176936589
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name(E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCN(CC)c1ccc(C#Cc2ccc(/C=C/C(=O)O)s2)cc1
InChIInChI=1S/C20H21NO2S/c1-3-15-21(4-2)17-8-5-16(6-9-17)7-10-18-11-12-19(24-18)13-14-20(22)23/h5-6,8-9,11-14H,3-4,15H2,1-2H3,(H,22,23)/b14-13+
InChIKeyXBGARTYVGKXEBZ-BUHFOSPRSA-N
XLogP4.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
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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Related Compounds

2-[4-[(E)-2-[5-[2-[7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]-9H-fluoren-9-id-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl N-butylcarbamate;tris(yttrium)
CID 158858159
3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 70186302
3-(5-cyanothiophen-2-yl)prop-2-enoic acid
CID 67935433
(E)-3-[5-(diethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 94231033
3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76979835
[4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate
CID 89433521
3-[5-(propylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918385
(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid
CID 114061882
(E)-3-(5-heptylthiophen-2-yl)prop-2-enoic acid
CID 15919237
(E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 103103994
(E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 94231067
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid (CID 176936589) is (E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid is CCCN(CC)c1ccc(C#Cc2ccc(/C=C/C(=O)O)s2)cc1.
What is the InChIKey of (E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is XBGARTYVGKXEBZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-3-15-21(4-2)17-8-5-16(6-9-17)7-10-18-11-12-19(24-18)13-14-20(22)23/h5-6,8-9,11-14H,3-4,15H2,1-2H3,(H,22,23)/b14-13+.
What are the key properties of (E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 339.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 176936589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).