S-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 22562941

IUPACS-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate
SMILESCCSC(=O)N1CCN(CCCCCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1
InChIInChI=1S/C28H40N4O4S2/c1-4-38-27(35)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
InChIKeyBBZXMQHCPYRRNI-UHFFFAOYSA-N
MW560.79 g/mol
LogP4.90
Rot. Bonds11

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

S-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 22562941) has the molecular formula C28H40N4O4S2 and a molecular weight of 560.79 g/mol. Its IUPAC name is S-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 NameS-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 CID22562941
Molecular FormulaC28H40N4O4S2
Molecular Weight560.79 g/mol
Exact Mass560.25
IUPAC NameS-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate
SMILESCCSC(=O)N1CCN(CCCCCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1
InChIInChI=1S/C28H40N4O4S2/c1-4-38-27(35)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
InChIKeyBBZXMQHCPYRRNI-UHFFFAOYSA-N
XLogP4.90
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.79
LogP ≤ 54.90
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

CID 137643074
CID 137643074
CID 162645669
CID 162645669
CID 5761974
CID 5761974
CID 97928447
CID 97928447
CID 22562573
CID 22562573
CID 87999472
CID 87999472
CID 87999661
CID 87999661
CID 87999995
CID 87999995
CID 163216266
CID 163216266
CID 9549728
CID 9549728
CID 22562425
CID 22562425
CID 22562491
CID 22562491

Frequently Asked Questions

What is the IUPAC name of S-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 S-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 22562941) is S-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 S-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 S-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 CCSC(=O)N1CCN(CCCCCCCCN2C(=S)N(c3ccc4c(c3)COC4=O)C(=O)C2(C)C)CC1.
What is the InChIKey of S-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 BBZXMQHCPYRRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4S2/c1-4-38-27(35)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 S-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate?
S-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 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-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 22562941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).