8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine

C22H18N4O3S — CID 122690837

IUPAC8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
SMILESCS(=O)(=O)c1ccncc1-c1cnc2cc(N)cc(-c3ccc4c(c3)CCO4)c2n1
InChIInChI=1S/C22H18N4O3S/c1-30(27,28)21-4-6-24-11-17(21)19-12-25-18-10-15(23)9-16(22(18)26-19)13-2-3-20-14(8-13)5-7-29-20/h2-4,6,8-12H,5,7,23H2,1H3
InChIKeyMBRSLEXJLYINBG-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.28
Rot. Bonds3

About 8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine

8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine (PubChem CID 122690837) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine.

Molecular Properties

Compound Name8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
PubChem CID122690837
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine
SMILESCS(=O)(=O)c1ccncc1-c1cnc2cc(N)cc(-c3ccc4c(c3)CCO4)c2n1
InChIInChI=1S/C22H18N4O3S/c1-30(27,28)21-4-6-24-11-17(21)19-12-25-18-10-15(23)9-16(22(18)26-19)13-2-3-20-14(8-13)5-7-29-20/h2-4,6,8-12H,5,7,23H2,1H3
InChIKeyMBRSLEXJLYINBG-UHFFFAOYSA-N
XLogP3.28
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The IUPAC name of 8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine (CID 122690837) is 8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine.
What is the SMILES notation for 8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The canonical SMILES for 8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine is CS(=O)(=O)c1ccncc1-c1cnc2cc(N)cc(-c3ccc4c(c3)CCO4)c2n1.
What is the InChIKey of 8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
The InChIKey is MBRSLEXJLYINBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-30(27,28)21-4-6-24-11-17(21)19-12-25-18-10-15(23)9-16(22(18)26-19)13-2-3-20-14(8-13)5-7-29-20/h2-4,6,8-12H,5,7,23H2,1H3.
What are the key properties of 8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine?
8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine has a molecular weight of 418.48 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylsulfonyl-3-pyridinyl)quinoxalin-6-amine is sourced from PubChem (CID 122690837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).