methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C30H36N4O4S — CID 10030426

IUPACmethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2ccsc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H36N4O4S/c1-4-6-8-27-31-19-25(34(27)20-22-9-11-24(12-10-22)29(36)38-3)18-26-28(35)33(15-7-5-2)30(37)32(26)16-13-23-14-17-39-21-23/h9-12,14,17-19,21H,4-8,13,15-16,20H2,1-3H3/b26-18-
InChIKeyHTJGALGADDWWDT-ITYLOYPMSA-N
MW548.71 g/mol
LogP5.77
Rot. Bonds13

About methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10030426) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID10030426
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC Namemethyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2ccsc2)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H36N4O4S/c1-4-6-8-27-31-19-25(34(27)20-22-9-11-24(12-10-22)29(36)38-3)18-26-28(35)33(15-7-5-2)30(37)32(26)16-13-23-14-17-39-21-23/h9-12,14,17-19,21H,4-8,13,15-16,20H2,1-3H3/b26-18-
InChIKeyHTJGALGADDWWDT-ITYLOYPMSA-N
XLogP5.77
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10030426) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCc2ccsc2)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is HTJGALGADDWWDT-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-4-6-8-27-31-19-25(34(27)20-22-9-11-24(12-10-22)29(36)38-3)18-26-28(35)33(15-7-5-2)30(37)32(26)16-13-23-14-17-39-21-23/h9-12,14,17-19,21H,4-8,13,15-16,20H2,1-3H3/b26-18-.
What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 548.71 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(2-thiophen-3-ylethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10030426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).