S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate

C26H28FN3O2S — CID 88878937

IUPACS-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate
SMILESCC(C)N(C)c1nc2cc(C(=O)SCC(C)(C)C)ccc2nc1-c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H28FN3O2S/c1-15(2)30(6)24-23(22-13-17-11-18(27)8-10-21(17)32-22)28-19-9-7-16(12-20(19)29-24)25(31)33-14-26(3,4)5/h7-13,15H,14H2,1-6H3
InChIKeyDUJUKKXCMFIAJC-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.95
Rot. Bonds5

About S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate

S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate (PubChem CID 88878937) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate.

Molecular Properties

Compound NameS-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate
PubChem CID88878937
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC NameS-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate
SMILESCC(C)N(C)c1nc2cc(C(=O)SCC(C)(C)C)ccc2nc1-c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H28FN3O2S/c1-15(2)30(6)24-23(22-13-17-11-18(27)8-10-21(17)32-22)28-19-9-7-16(12-20(19)29-24)25(31)33-14-26(3,4)5/h7-13,15H,14H2,1-6H3
InChIKeyDUJUKKXCMFIAJC-UHFFFAOYSA-N
XLogP6.95
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?
The IUPAC name of S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate (CID 88878937) is S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate.
What is the SMILES notation for S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?
The canonical SMILES for S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate is CC(C)N(C)c1nc2cc(C(=O)SCC(C)(C)C)ccc2nc1-c1cc2cc(F)ccc2o1.
What is the InChIKey of S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?
The InChIKey is DUJUKKXCMFIAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-15(2)30(6)24-23(22-13-17-11-18(27)8-10-21(17)32-22)28-19-9-7-16(12-20(19)29-24)25(31)33-14-26(3,4)5/h7-13,15H,14H2,1-6H3.
What are the key properties of S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?
S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate has a molecular weight of 465.59 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,2-dimethylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate is sourced from PubChem (CID 88878937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).