(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid

C23H25ClN2O3S — CID 10343457

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cc(OC)cs2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H25ClN2O3S/c1-3-4-9-22-25-13-18(26(22)14-16-7-5-6-8-21(16)24)10-17(23(27)28)11-20-12-19(29-2)15-30-20/h5-8,10,12-13,15H,3-4,9,11,14H2,1-2H3,(H,27,28)/b17-10+
InChIKeyNRIPYKSKBQDPOW-LICLKQGHSA-N
MW444.98 g/mol
LogP5.71
Rot. Bonds10

About (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid (PubChem CID 10343457) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid
PubChem CID10343457
Molecular FormulaC23H25ClN2O3S
Molecular Weight444.98 g/mol
Exact Mass444.13
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cc(OC)cs2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H25ClN2O3S/c1-3-4-9-22-25-13-18(26(22)14-16-7-5-6-8-21(16)24)10-17(23(27)28)11-20-12-19(29-2)15-30-20/h5-8,10,12-13,15H,3-4,9,11,14H2,1-2H3,(H,27,28)/b17-10+
InChIKeyNRIPYKSKBQDPOW-LICLKQGHSA-N
XLogP5.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.98
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid (CID 10343457) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cc(OC)cs2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid?
The InChIKey is NRIPYKSKBQDPOW-LICLKQGHSA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c1-3-4-9-22-25-13-18(26(22)14-16-7-5-6-8-21(16)24)10-17(23(27)28)11-20-12-19(29-2)15-30-20/h5-8,10,12-13,15H,3-4,9,11,14H2,1-2H3,(H,27,28)/b17-10+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid has a molecular weight of 444.98 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxythiophen-2-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 10343457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).