3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol

C20H16N4OS — CID 143443019

IUPAC3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol
SMILESOc1cccc(Nc2nc3ccccc3nc2NSc2ccccc2)c1
InChIInChI=1S/C20H16N4OS/c25-15-8-6-7-14(13-15)21-19-20(24-26-16-9-2-1-3-10-16)23-18-12-5-4-11-17(18)22-19/h1-13,25H,(H,21,22)(H,23,24)
InChIKeyDNZSRDJKHBVSFI-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.20
Rot. Bonds5

About 3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol

3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol (PubChem CID 143443019) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol
PubChem CID143443019
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol
SMILESOc1cccc(Nc2nc3ccccc3nc2NSc2ccccc2)c1
InChIInChI=1S/C20H16N4OS/c25-15-8-6-7-14(13-15)21-19-20(24-26-16-9-2-1-3-10-16)23-18-12-5-4-11-17(18)22-19/h1-13,25H,(H,21,22)(H,23,24)
InChIKeyDNZSRDJKHBVSFI-UHFFFAOYSA-N
XLogP5.20
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol?
The IUPAC name of 3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol (CID 143443019) is 3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol?
The canonical SMILES for 3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol is Oc1cccc(Nc2nc3ccccc3nc2NSc2ccccc2)c1.
What is the InChIKey of 3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol?
The InChIKey is DNZSRDJKHBVSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c25-15-8-6-7-14(13-15)21-19-20(24-26-16-9-2-1-3-10-16)23-18-12-5-4-11-17(18)22-19/h1-13,25H,(H,21,22)(H,23,24).
What are the key properties of 3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol?
3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol has a molecular weight of 360.44 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol is sourced from PubChem (CID 143443019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).