N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide

C31H29N5O4S — CID 143442969

IUPACN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NSc2cccc(NC(=O)COc3ccccc3C)c2)cc(OC)c1
InChIInChI=1S/C31H29N5O4S/c1-20-9-4-7-14-28(20)40-19-29(37)32-21-10-8-11-25(17-21)41-36-31-30(34-26-12-5-6-13-27(26)35-31)33-22-15-23(38-2)18-24(16-22)39-3/h4-18H,19H2,1-3H3,(H,32,37)(H,33,34)(H,35,36)
InChIKeyAHTSWNAFUYMNPX-UHFFFAOYSA-N
MW567.67 g/mol
LogP6.84
Rot. Bonds11

About N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide

N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide (PubChem CID 143442969) has the molecular formula C31H29N5O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide
PubChem CID143442969
Molecular FormulaC31H29N5O4S
Molecular Weight567.67 g/mol
Exact Mass567.19
IUPAC NameN-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NSc2cccc(NC(=O)COc3ccccc3C)c2)cc(OC)c1
InChIInChI=1S/C31H29N5O4S/c1-20-9-4-7-14-28(20)40-19-29(37)32-21-10-8-11-25(17-21)41-36-31-30(34-26-12-5-6-13-27(26)35-31)33-22-15-23(38-2)18-24(16-22)39-3/h4-18H,19H2,1-3H3,(H,32,37)(H,33,34)(H,35,36)
InChIKeyAHTSWNAFUYMNPX-UHFFFAOYSA-N
XLogP6.84
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]oxolane-2-carboxamide
CID 143442710
2-(2-methylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 835998
2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine
CID 145495859
3-N-(3-aminophenyl)sulfanyl-2-N-(3-methoxy-5-methylphenyl)quinoxaline-2,3-diamine;ethane
CID 143628544
N-(3-methoxyphenyl)-2-(2-methylquinolin-4-yl)oxyacetamide
CID 99835658
2-(2,8-dimethylquinolin-4-yl)oxy-N-(3-methoxyphenyl)acetamide
CID 100828867
2-(2-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 747103
2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine
CID 143628600
N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(3-methylphenoxy)acetamide
CID 59249214
2-(3-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 19204025

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide (CID 143442969) is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide is COc1cc(Nc2nc3ccccc3nc2NSc2cccc(NC(=O)COc3ccccc3C)c2)cc(OC)c1.
What is the InChIKey of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is AHTSWNAFUYMNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4S/c1-20-9-4-7-14-28(20)40-19-29(37)32-21-10-8-11-25(17-21)41-36-31-30(34-26-12-5-6-13-27(26)35-31)33-22-15-23(38-2)18-24(16-22)39-3/h4-18H,19H2,1-3H3,(H,32,37)(H,33,34)(H,35,36).
What are the key properties of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide?
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 567.67 g/mol, XLogP of 6.84, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 143442969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).