4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid

C23H25N3O3S — CID 9979718

IUPAC4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid
SMILESCCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)N
InChIInChI=1S/C23H25N3O3S/c1-2-3-6-21-25-14-19(12-18(22(24)27)13-20-5-4-11-30-20)26(21)15-16-7-9-17(10-8-16)23(28)29/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H2,24,27)(H,28,29)/b18-12+
InChIKeyOCDOUZOJVDIBOH-LDADJPATSA-N
MW423.50 g/mol
LogP3.90
Rot. Bonds10

About 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid

4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid (PubChem CID 9979718) has the molecular formula C23H25N3O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid
PubChem CID9979718
Molecular FormulaC23H25N3O3S
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Name4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid
SMILESCCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)N
InChIInChI=1S/C23H25N3O3S/c1-2-3-6-21-25-14-19(12-18(22(24)27)13-20-5-4-11-30-20)26(21)15-16-7-9-17(10-8-16)23(28)29/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H2,24,27)(H,28,29)/b18-12+
InChIKeyOCDOUZOJVDIBOH-LDADJPATSA-N
XLogP3.90
TPSA126.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity619

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid (CID 9979718) is 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid is CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)N.
What is the InChIKey of 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid?
The InChIKey is OCDOUZOJVDIBOH-LDADJPATSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-2-3-6-21-25-14-19(12-18(22(24)27)13-20-5-4-11-30-20)26(21)15-16-7-9-17(10-8-16)23(28)29/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 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid?
4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid has a molecular weight of 423.50 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 9979718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).