[3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium

C22H20N5O2S+ — CID 143442958

IUPAC[3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium
SMILESO[NH2+]c1cccc(SNc2nc3ccccc3nc2Nc2ccc3c(c2)COC3)c1
InChIInChI=1S/C22H19N5O2S/c28-26-17-4-3-5-18(11-17)30-27-22-21(24-19-6-1-2-7-20(19)25-22)23-16-9-8-14-12-29-13-15(14)10-16/h1-11,26,28H,12-13H2,(H,23,24)(H,25,27)/p+1
InChIKeyTZRSWAYNGKAEAN-UHFFFAOYSA-O
MW418.50 g/mol
LogP4.11
Rot. Bonds6

About [3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium

[3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium (PubChem CID 143442958) has the molecular formula C22H20N5O2S+ and a molecular weight of 418.50 g/mol. Its IUPAC name is [3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium.

Molecular Properties

Compound Name[3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium
PubChem CID143442958
Molecular FormulaC22H20N5O2S+
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name[3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium
SMILESO[NH2+]c1cccc(SNc2nc3ccccc3nc2Nc2ccc3c(c2)COC3)c1
InChIInChI=1S/C22H19N5O2S/c28-26-17-4-3-5-18(11-17)30-27-22-21(24-19-6-1-2-7-20(19)25-22)23-16-9-8-14-12-29-13-15(14)10-16/h1-11,26,28H,12-13H2,(H,23,24)(H,25,27)/p+1
InChIKeyTZRSWAYNGKAEAN-UHFFFAOYSA-O
XLogP4.11
TPSA95.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium with MolForge

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Related Compounds

[3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium
CID 145495822
3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol
CID 143443019
2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
CID 143442867
3-N-(4-bromophenyl)sulfanyl-2-N-naphthalen-2-ylquinoxaline-2,3-diamine
CID 143442928
4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol
CID 143442942
2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid
CID 123481275
3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane
CID 143628544
2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine
CID 145495859
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide
CID 143442710
3-chloro-N-(1,3-dihydro-2-benzofuran-5-yl)-5,6-dimethylpyrazin-2-amine
CID 114263213
4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid
CID 145495805
3-chloro-2-N-(1,3-dihydro-2-benzofuran-5-yl)pyridine-2,5-diamine
CID 114262554

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium?
The IUPAC name of [3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium (CID 143442958) is [3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium.
What is the SMILES notation for [3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium?
The canonical SMILES for [3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium is O[NH2+]c1cccc(SNc2nc3ccccc3nc2Nc2ccc3c(c2)COC3)c1.
What is the InChIKey of [3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium?
The InChIKey is TZRSWAYNGKAEAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N5O2S/c28-26-17-4-3-5-18(11-17)30-27-22-21(24-19-6-1-2-7-20(19)25-22)23-16-9-8-14-12-29-13-15(14)10-16/h1-11,26,28H,12-13H2,(H,23,24)(H,25,27)/p+1.
What are the key properties of [3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium?
[3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium has a molecular weight of 418.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium is sourced from PubChem (CID 143442958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).