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

C20H26N2O4S — CID 10949177

IUPACmethyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
SMILESCCCCc1nc(/C=C(\Cc2cccs2)C(=O)OC)cn1CCC(=O)OC
InChIInChI=1S/C20H26N2O4S/c1-4-5-8-18-21-16(14-22(18)10-9-19(23)25-2)12-15(20(24)26-3)13-17-7-6-11-27-17/h6-7,11-12,14H,4-5,8-10,13H2,1-3H3/b15-12+
InChIKeyPTAXLGIPUURIHD-NTCAYCPXSA-N
MW390.51 g/mol
LogP3.65
Rot. Bonds10

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

methyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate (PubChem CID 10949177) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
PubChem CID10949177
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Namemethyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
SMILESCCCCc1nc(/C=C(\Cc2cccs2)C(=O)OC)cn1CCC(=O)OC
InChIInChI=1S/C20H26N2O4S/c1-4-5-8-18-21-16(14-22(18)10-9-19(23)25-2)12-15(20(24)26-3)13-17-7-6-11-27-17/h6-7,11-12,14H,4-5,8-10,13H2,1-3H3/b15-12+
InChIKeyPTAXLGIPUURIHD-NTCAYCPXSA-N
XLogP3.65
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.65
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 methyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate (CID 10949177) is methyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate is CCCCc1nc(/C=C(\Cc2cccs2)C(=O)OC)cn1CCC(=O)OC.
What is the InChIKey of methyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
The InChIKey is PTAXLGIPUURIHD-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-5-8-18-21-16(14-22(18)10-9-19(23)25-2)12-15(20(24)26-3)13-17-7-6-11-27-17/h6-7,11-12,14H,4-5,8-10,13H2,1-3H3/b15-12+.
What are the key properties of methyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
methyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate has a molecular weight of 390.51 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-butyl-1-(3-methoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate is sourced from PubChem (CID 10949177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).