(E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate

C25H39N2O3SSi- — CID 19936855

IUPAC(E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate
SMILESCCCC/C(=C(/Cc1cccs1)C(=O)[O-])c1cnc(CCCC)n1C(OCC)[Si](C)(C)C
InChIInChI=1S/C25H40N2O3SSi/c1-7-10-14-20(21(24(28)29)17-19-13-12-16-31-19)22-18-26-23(15-11-8-2)27(22)25(30-9-3)32(4,5)6/h12-13,16,18,25H,7-11,14-15,17H2,1-6H3,(H,28,29)/p-1/b21-20+
InChIKeyPDXBRFLVIANLHS-QZQOTICOSA-M
MW475.75 g/mol
LogP5.64
Rot. Bonds14

About (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate

(E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate (PubChem CID 19936855) has the molecular formula C25H39N2O3SSi- and a molecular weight of 475.75 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate
PubChem CID19936855
Molecular FormulaC25H39N2O3SSi-
Molecular Weight475.75 g/mol
Exact Mass475.25
IUPAC Name(E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate
SMILESCCCC/C(=C(/Cc1cccs1)C(=O)[O-])c1cnc(CCCC)n1C(OCC)[Si](C)(C)C
InChIInChI=1S/C25H40N2O3SSi/c1-7-10-14-20(21(24(28)29)17-19-13-12-16-31-19)22-18-26-23(15-11-8-2)27(22)25(30-9-3)32(4,5)6/h12-13,16,18,25H,7-11,14-15,17H2,1-6H3,(H,28,29)/p-1/b21-20+
InChIKeyPDXBRFLVIANLHS-QZQOTICOSA-M
XLogP5.64
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.75
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid
CID 142629939
(E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780324
3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54150493
methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 54360833
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid
CID 10368774
ethyl 2-(thiophen-2-ylmethylamino)heptanoate
CID 54895021
decyl 2-thiophen-2-ylacetate
CID 566129
(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
CID 67780821
methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 19936747
ethyl (E)-3-[2-butyl-1-(3-ethoxy-3-oxopropyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 100995380
4-ethoxy-1-thiophen-2-ylheptan-3-one
CID 116707732

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate?
The IUPAC name of (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate (CID 19936855) is (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate.
What is the SMILES notation for (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate?
The canonical SMILES for (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate is CCCC/C(=C(/Cc1cccs1)C(=O)[O-])c1cnc(CCCC)n1C(OCC)[Si](C)(C)C.
What is the InChIKey of (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate?
The InChIKey is PDXBRFLVIANLHS-QZQOTICOSA-M. The full InChI is InChI=1S/C25H40N2O3SSi/c1-7-10-14-20(21(24(28)29)17-19-13-12-16-31-19)22-18-26-23(15-11-8-2)27(22)25(30-9-3)32(4,5)6/h12-13,16,18,25H,7-11,14-15,17H2,1-6H3,(H,28,29)/p-1/b21-20+.
What are the key properties of (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate?
(E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate has a molecular weight of 475.75 g/mol, XLogP of 5.64, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[ethoxy(trimethylsilyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)hept-2-enoate is sourced from PubChem (CID 19936855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).