3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid

C29H26N2O4S — CID 85154728

IUPAC3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid
SMILESCCCCn1c(-c2cccs2)nc(-c2ccc(C=CC(=O)O)cc2)c1-c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C29H26N2O4S/c1-2-3-18-31-28(23-14-8-21(9-15-23)11-17-26(34)35)27(30-29(31)24-5-4-19-36-24)22-12-6-20(7-13-22)10-16-25(32)33/h4-17,19H,2-3,18H2,1H3,(H,32,33)(H,34,35)
InChIKeyXZWNJMALDJBOOG-UHFFFAOYSA-N
MW498.60 g/mol
LogP6.94
Rot. Bonds10

About 3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid

3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid (PubChem CID 85154728) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid
PubChem CID85154728
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid
SMILESCCCCn1c(-c2cccs2)nc(-c2ccc(C=CC(=O)O)cc2)c1-c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C29H26N2O4S/c1-2-3-18-31-28(23-14-8-21(9-15-23)11-17-26(34)35)27(30-29(31)24-5-4-19-36-24)22-12-6-20(7-13-22)10-16-25(32)33/h4-17,19H,2-3,18H2,1H3,(H,32,33)(H,34,35)
InChIKeyXZWNJMALDJBOOG-UHFFFAOYSA-N
XLogP6.94
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid
CID 82516717
3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
CID 85135187
1-ethyl-2,4-diphenyl-5-thiophen-2-ylimidazole
CID 122227297
2,4,5-tris(4-bromophenyl)-1-hexylimidazole
CID 171717136
(Z)-3-[5-[4-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]-1-hexyl-2-(9-hexylcarbazol-3-yl)imidazol-4-yl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838910
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline
CID 139199572
(E)-3-(6-methyl-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 39195917
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-3-phenylprop-2-enamide
CID 4683494
3-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 2760659
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
(Z)-N-[1-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 16970269

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid (CID 85154728) is 3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid is CCCCn1c(-c2cccs2)nc(-c2ccc(C=CC(=O)O)cc2)c1-c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid?
The InChIKey is XZWNJMALDJBOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-2-3-18-31-28(23-14-8-21(9-15-23)11-17-26(34)35)27(30-29(31)24-5-4-19-36-24)22-12-6-20(7-13-22)10-16-25(32)33/h4-17,19H,2-3,18H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid?
3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 498.60 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-butyl-5-[4-(2-carboxyethenyl)phenyl]-2-thiophen-2-ylimidazol-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 85154728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).