O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate

C28H40N4O4S2 — CID 91441207

IUPACO-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate
SMILESCCOC(=S)N1CCN(CCCCCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1
InChIInChI=1S/C28H40N4O4S2/c1-4-35-27(38)30-17-15-29(16-18-30)13-9-7-5-6-8-10-14-31-26(37)32(25(34)28(31,2)3)22-11-12-23-21(19-22)20-36-24(23)33/h11-12,19H,4-10,13-18,20H2,1-3H3
InChIKeySKOQOZGAMGNBDE-UHFFFAOYSA-N
MW560.79 g/mol
LogP4.35
Rot. Bonds11

About O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate

O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate (PubChem CID 91441207) has the molecular formula C28H40N4O4S2 and a molecular weight of 560.79 g/mol. Its IUPAC name is O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate.

Molecular Properties

Compound NameO-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate
PubChem CID91441207
Molecular FormulaC28H40N4O4S2
Molecular Weight560.79 g/mol
Exact Mass560.25
IUPAC NameO-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate
SMILESCCOC(=S)N1CCN(CCCCCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1
InChIInChI=1S/C28H40N4O4S2/c1-4-35-27(38)30-17-15-29(16-18-30)13-9-7-5-6-8-10-14-31-26(37)32(25(34)28(31,2)3)22-11-12-23-21(19-22)20-36-24(23)33/h11-12,19H,4-10,13-18,20H2,1-3H3
InChIKeySKOQOZGAMGNBDE-UHFFFAOYSA-N
XLogP4.35
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.79
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate?
The IUPAC name of O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate (CID 91441207) is O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate.
What is the SMILES notation for O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate?
The canonical SMILES for O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate is CCOC(=S)N1CCN(CCCCCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1.
What is the InChIKey of O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate?
The InChIKey is SKOQOZGAMGNBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4S2/c1-4-35-27(38)30-17-15-29(16-18-30)13-9-7-5-6-8-10-14-31-26(37)32(25(34)28(31,2)3)22-11-12-23-21(19-22)20-36-24(23)33/h11-12,19H,4-10,13-18,20H2,1-3H3.
What are the key properties of O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate?
O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate has a molecular weight of 560.79 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate is sourced from PubChem (CID 91441207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).