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

C22H24N2O4S2 — CID 67780324

IUPAC(E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)OC)s1
InChIInChI=1S/C22H24N2O4S2/c1-3-4-7-20-23-13-16(11-15(21(25)26)12-17-6-5-10-29-17)24(20)14-18-8-9-19(30-18)22(27)28-2/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3,(H,25,26)/b15-11+
InChIKeyUZWQXGXURJADRH-RVDMUPIBSA-N
MW444.58 g/mol
LogP4.89
Rot. Bonds10

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

(E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 67780324) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID67780324
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Name(E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)OC)s1
InChIInChI=1S/C22H24N2O4S2/c1-3-4-7-20-23-13-16(11-15(21(25)26)12-17-6-5-10-29-17)24(20)14-18-8-9-19(30-18)22(27)28-2/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3,(H,25,26)/b15-11+
InChIKeyUZWQXGXURJADRH-RVDMUPIBSA-N
XLogP4.89
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 67780324) is (E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)OC)s1.
What is the InChIKey of (E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is UZWQXGXURJADRH-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-3-4-7-20-23-13-16(11-15(21(25)26)12-17-6-5-10-29-17)24(20)14-18-8-9-19(30-18)22(27)28-2/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3,(H,25,26)/b15-11+.
What are the key properties of (E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 444.58 g/mol, XLogP of 4.89, 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-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 67780324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).