ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate

C22H30N2O4S — CID 100995380

IUPACethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
SMILESCCCCc1nc(/C=C(\Cc2cccs2)C(=O)OCC)cn1CCC(=O)OCC
InChIInChI=1S/C22H30N2O4S/c1-4-7-10-20-23-18(16-24(20)12-11-21(25)27-5-2)14-17(22(26)28-6-3)15-19-9-8-13-29-19/h8-9,13-14,16H,4-7,10-12,15H2,1-3H3/b17-14+
InChIKeyKTHMOSKBZGQQCK-SAPNQHFASA-N
MW418.56 g/mol
LogP4.43
Rot. Bonds12

About ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate

ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate (PubChem CID 100995380) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
PubChem CID100995380
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Nameethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
SMILESCCCCc1nc(/C=C(\Cc2cccs2)C(=O)OCC)cn1CCC(=O)OCC
InChIInChI=1S/C22H30N2O4S/c1-4-7-10-20-23-18(16-24(20)12-11-21(25)27-5-2)14-17(22(26)28-6-3)15-19-9-8-13-29-19/h8-9,13-14,16H,4-7,10-12,15H2,1-3H3/b17-14+
InChIKeyKTHMOSKBZGQQCK-SAPNQHFASA-N
XLogP4.43
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.43
H-Bond Donors ≤ 50
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 ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate (CID 100995380) is ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate is CCCCc1nc(/C=C(\Cc2cccs2)C(=O)OCC)cn1CCC(=O)OCC.
What is the InChIKey of ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
The InChIKey is KTHMOSKBZGQQCK-SAPNQHFASA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-4-7-10-20-23-18(16-24(20)12-11-21(25)27-5-2)14-17(22(26)28-6-3)15-19-9-8-13-29-19/h8-9,13-14,16H,4-7,10-12,15H2,1-3H3/b17-14+.
What are the key properties of ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate has a molecular weight of 418.56 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate is sourced from PubChem (CID 100995380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).