(E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

C23H25N3O3S — CID 14952932

IUPAC(E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C23H25N3O3S/c1-2-3-6-21-25-14-19(12-18(23(28)29)13-20-5-4-11-30-20)26(21)15-16-7-9-17(10-8-16)22(24)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H2,24,27)(H,28,29)/b18-12+
InChIKeyZEKDLNSSTBFYAH-LDADJPATSA-N
MW423.54 g/mol
LogP4.15
Rot. Bonds10

About (E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

(E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 14952932) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID14952932
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C23H25N3O3S/c1-2-3-6-21-25-14-19(12-18(23(28)29)13-20-5-4-11-30-20)26(21)15-16-7-9-17(10-8-16)22(24)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H2,24,27)(H,28,29)/b18-12+
InChIKeyZEKDLNSSTBFYAH-LDADJPATSA-N
XLogP4.15
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid with MolForge

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Related Compounds

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CID 5281037
Eprosartan Mesylate
CID 5282474
2,2,2-Trifluoro-1-{5-[(3-phenyl-5,6-dihydroimidazo[1,2-A]pyrazin-7(8H)-YL)carbonyl]thiophen-2-YL}ethane-1,1-diol
CID 24836810
SB-203220
CID 9869504
4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(thiophen-3-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 9984181
4-[[5-[(E)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10007362
4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10030110
4-[[2-butyl-5-[(E)-[1-butyl-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 10052399
Z-4-[[2-butyl-5-[[1-butyl-3-[(5-methyl-2-thienyl)methyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
CID 10256602
4-[2-Butyl-5-(2-carboxy-3-thiophen-2-yl-propenyl)-imidazol-1-ylmethyl]-3-chloro-benzoic acid
CID 10321941
Z-4-[[2-butyl-5-[[1-butyl-2,5-dioxo-3-(2-thienylmethyl)-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
CID 10414338
(E)-4-[[2-Butyl-5-[2-(1H-tetrazol-5-yl)-3-(2-thienyl)-1-propenyl]-1H-imidazol-1-yl]methyl]-Benzoic Acid
CID 14952893

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 14952932) is (E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(N)=O)cc1.
What is the InChIKey of (E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is ZEKDLNSSTBFYAH-LDADJPATSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-2-3-6-21-25-14-19(12-18(23(28)29)13-20-5-4-11-30-20)26(21)15-16-7-9-17(10-8-16)22(24)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H2,24,27)(H,28,29)/b18-12+.
What are the key properties of (E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 423.54 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 14952932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).