(E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

C23H24N6O2S — CID 14952935

IUPAC(E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C23H24N6O2S/c1-2-3-6-21-24-14-19(12-18(23(30)31)13-20-5-4-11-32-20)29(21)15-16-7-9-17(10-8-16)22-25-27-28-26-22/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,30,31)(H,25,26,27,28)/b18-12+
InChIKeyUBLHBUGQSZXSRG-LDADJPATSA-N
MW448.55 g/mol
LogP4.23
Rot. Bonds10

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

(E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 14952935) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID14952935
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name(E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C23H24N6O2S/c1-2-3-6-21-24-14-19(12-18(23(30)31)13-20-5-4-11-32-20)29(21)15-16-7-9-17(10-8-16)22-25-27-28-26-22/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,30,31)(H,25,26,27,28)/b18-12+
InChIKeyUBLHBUGQSZXSRG-LDADJPATSA-N
XLogP4.23
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 14952935) is (E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of (E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is UBLHBUGQSZXSRG-LDADJPATSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-2-3-6-21-24-14-19(12-18(23(30)31)13-20-5-4-11-32-20)29(21)15-16-7-9-17(10-8-16)22-25-27-28-26-22/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,30,31)(H,25,26,27,28)/b18-12+.
What are the key properties of (E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 448.55 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 14952935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).