2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine

C21H20N6OS — CID 145495859

IUPAC2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine
SMILESCOc1cc(N)cc(Nc2nc3ccccc3nc2NSc2cccc(N)c2)c1
InChIInChI=1S/C21H20N6OS/c1-28-16-10-14(23)9-15(12-16)24-20-21(26-19-8-3-2-7-18(19)25-20)27-29-17-6-4-5-13(22)11-17/h2-12H,22-23H2,1H3,(H,24,25)(H,26,27)
InChIKeyDJTHPEJMGQEDHW-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.67
Rot. Bonds6

About 2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine

2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine (PubChem CID 145495859) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine.

Molecular Properties

Compound Name2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine
PubChem CID145495859
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine
SMILESCOc1cc(N)cc(Nc2nc3ccccc3nc2NSc2cccc(N)c2)c1
InChIInChI=1S/C21H20N6OS/c1-28-16-10-14(23)9-15(12-16)24-20-21(26-19-8-3-2-7-18(19)25-20)27-29-17-6-4-5-13(22)11-17/h2-12H,22-23H2,1H3,(H,24,25)(H,26,27)
InChIKeyDJTHPEJMGQEDHW-UHFFFAOYSA-N
XLogP4.67
TPSA111.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane
CID 143628544
2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine
CID 143628600
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide
CID 143442710
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide
CID 143442969
2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
CID 145495869
2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
CID 145495741
3-N-(3-fluoro-5-methoxyphenyl)quinoxaline-2,3-diamine
CID 141168476
3-N-(3,5-dimethoxyphenyl)benzene-1,3-diamine
CID 43132798
2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
CID 143442867
2-N-(3,5-dimethoxyphenyl)-3-N,3-N-dimethylquinoxaline-2,3-diamine
CID 68879668
5-methoxy-3-N-(3-methoxyphenyl)benzene-1,3-diamine
CID 80722123
5-methoxy-3-N-quinolin-8-ylbenzene-1,3-diamine
CID 80723302

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine?
The IUPAC name of 2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine (CID 145495859) is 2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine.
What is the SMILES notation for 2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine?
The canonical SMILES for 2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine is COc1cc(N)cc(Nc2nc3ccccc3nc2NSc2cccc(N)c2)c1.
What is the InChIKey of 2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine?
The InChIKey is DJTHPEJMGQEDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-28-16-10-14(23)9-15(12-16)24-20-21(26-19-8-3-2-7-18(19)25-20)27-29-17-6-4-5-13(22)11-17/h2-12H,22-23H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine?
2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine has a molecular weight of 404.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine is sourced from PubChem (CID 145495859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).