(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

C23H25N3O4S — CID 67780339

IUPAC(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)OC)cn1
InChIInChI=1S/C23H25N3O4S/c1-3-4-7-21-25-14-19(11-17(22(27)28)12-20-6-5-10-31-20)26(21)15-18-9-8-16(13-24-18)23(29)30-2/h5-6,8-11,13-14H,3-4,7,12,15H2,1-2H3,(H,27,28)/b17-11+
InChIKeyXDFAKCBCXUMVBN-GZTJUZNOSA-N
MW439.54 g/mol
LogP4.23
Rot. Bonds10

About (E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 67780339) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID67780339
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)OC)cn1
InChIInChI=1S/C23H25N3O4S/c1-3-4-7-21-25-14-19(11-17(22(27)28)12-20-6-5-10-31-20)26(21)15-18-9-8-16(13-24-18)23(29)30-2/h5-6,8-11,13-14H,3-4,7,12,15H2,1-2H3,(H,27,28)/b17-11+
InChIKeyXDFAKCBCXUMVBN-GZTJUZNOSA-N
XLogP4.23
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Eprosartan
CID 5281037
Eprosartan Mesylate
CID 5282474
4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid
CID 14952951
4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952960
(E)-3-[2-n-Butyl-1-{(4-carbomethoxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic Acid
CID 14952889
4-[[2-Butyl-5-(2-carboxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 14952896
E-3-[2-n-Butyl-1-{(3-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic Acid
CID 14952918
(E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 14952931
(E)-3-[2-n-Butyl-1-{(4-carboethoxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic Acid
CID 14952934
4-[2-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]ethyl]benzoic acid
CID 14952942
(E)-3-[2-n-Butyl-1-{4-carboxyphenyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid
CID 14952944
(E)-3-[2-n-Propyl-1-{(4-carboxyphenyl)methyl}-1h-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic Acid
CID 36688250

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 67780339) is (E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)OC)cn1.
What is the InChIKey of (E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is XDFAKCBCXUMVBN-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-4-7-21-25-14-19(11-17(22(27)28)12-20-6-5-10-31-20)26(21)15-18-9-8-16(13-24-18)23(29)30-2/h5-6,8-11,13-14H,3-4,7,12,15H2,1-2H3,(H,27,28)/b17-11+.
What are the key properties of (E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 439.54 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 67780339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).