2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid

C23H19N5O3S — CID 123481275

IUPAC2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(Nc2nc3ccccc3nc2NSc2ccccc2)cc1
InChIInChI=1S/C23H19N5O3S/c29-20(30)14-24-23(31)15-10-12-16(13-11-15)25-21-22(28-32-17-6-2-1-3-7-17)27-19-9-5-4-8-18(19)26-21/h1-13H,14H2,(H,24,31)(H,25,26)(H,27,28)(H,29,30)
InChIKeyVOIPNOKUJYRGDL-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.31
Rot. Bonds8

About 2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid

2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid (PubChem CID 123481275) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid
PubChem CID123481275
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(Nc2nc3ccccc3nc2NSc2ccccc2)cc1
InChIInChI=1S/C23H19N5O3S/c29-20(30)14-24-23(31)15-10-12-16(13-11-15)25-21-22(28-32-17-6-2-1-3-7-17)27-19-9-5-4-8-18(19)26-21/h1-13H,14H2,(H,24,31)(H,25,26)(H,27,28)(H,29,30)
InChIKeyVOIPNOKUJYRGDL-UHFFFAOYSA-N
XLogP4.31
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
CID 143442867
N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide
CID 145495783
3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol
CID 143443019
2-(acridine-3-carbonylamino)acetic acid
CID 169198105
2-(acridine-2-carbonylamino)acetic acid
CID 169198326
2-benzamidoacetic acid;hydrofluoride
CID 174760685
4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid
CID 145495805
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
[3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium
CID 145495822
2-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid
CID 28854164
3-N-(4-bromophenyl)sulfanyl-2-N-naphthalen-2-ylquinoxaline-2,3-diamine
CID 143442928
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid (CID 123481275) is 2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(Nc2nc3ccccc3nc2NSc2ccccc2)cc1.
What is the InChIKey of 2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid?
The InChIKey is VOIPNOKUJYRGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c29-20(30)14-24-23(31)15-10-12-16(13-11-15)25-21-22(28-32-17-6-2-1-3-7-17)27-19-9-5-4-8-18(19)26-21/h1-13H,14H2,(H,24,31)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid?
2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid has a molecular weight of 445.50 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 123481275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).