[3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium

C22H20N5O3S+ — CID 145495822

IUPAC[3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium
SMILESC[NH2+]c1cccc(SNc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C22H19N5O3S/c1-23-13-5-4-6-15(11-13)31-27-21-20(25-17-7-2-3-8-18(17)26-21)24-14-9-10-16(22(29)30)19(28)12-14/h2-12,23,28H,1H3,(H,24,25)(H,26,27)(H,29,30)/p+1
InChIKeyKUHHOERTSUITPW-UHFFFAOYSA-O
MW434.50 g/mol
LogP3.72
Rot. Bonds7

About [3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium

[3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium (PubChem CID 145495822) has the molecular formula C22H20N5O3S+ and a molecular weight of 434.50 g/mol. Its IUPAC name is [3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium.

Molecular Properties

Compound Name[3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium
PubChem CID145495822
Molecular FormulaC22H20N5O3S+
Molecular Weight434.50 g/mol
Exact Mass434.13
IUPAC Name[3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium
SMILESC[NH2+]c1cccc(SNc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C22H19N5O3S/c1-23-13-5-4-6-15(11-13)31-27-21-20(25-17-7-2-3-8-18(17)26-21)24-14-9-10-16(22(29)30)19(28)12-14/h2-12,23,28H,1H3,(H,24,25)(H,26,27)(H,29,30)/p+1
InChIKeyKUHHOERTSUITPW-UHFFFAOYSA-O
XLogP3.72
TPSA123.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid
CID 145495805
3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol
CID 143443019
[3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium
CID 143442958
2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
CID 143442867
2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid
CID 123481275
4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol
CID 143442942
3-N-(4-bromophenyl)sulfanyl-2-N-naphthalen-2-ylquinoxaline-2,3-diamine
CID 143442928
N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide
CID 145495783
3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane
CID 143628544
calcium 4-benzamido-2-hydroxybenzoic acid
CID 54607902
4-benzamidosalicylic acid, calcium salt
CID 126959845
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide
CID 143442710

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium?
The IUPAC name of [3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium (CID 145495822) is [3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium.
What is the SMILES notation for [3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium?
The canonical SMILES for [3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium is C[NH2+]c1cccc(SNc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of [3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium?
The InChIKey is KUHHOERTSUITPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N5O3S/c1-23-13-5-4-6-15(11-13)31-27-21-20(25-17-7-2-3-8-18(17)26-21)24-14-9-10-16(22(29)30)19(28)12-14/h2-12,23,28H,1H3,(H,24,25)(H,26,27)(H,29,30)/p+1.
What are the key properties of [3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium?
[3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium has a molecular weight of 434.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium is sourced from PubChem (CID 145495822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).