2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline

C30H26N5O5S- — CID 175266289

IUPAC2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)c3ccccc3C)c2)S(=O)[O-])cc(OC)c1
InChIInChI=1S/C30H27N5O5S/c1-19-9-4-5-12-25(19)30(36)32-20-10-8-11-22(15-20)35(41(37)38)29-28(33-26-13-6-7-14-27(26)34-29)31-21-16-23(39-2)18-24(17-21)40-3/h4-18H,1-3H3,(H,31,33)(H,32,36)(H,37,38)/p-1
InChIKeyXGMXAMCUEUOANF-UHFFFAOYSA-M
MW568.64 g/mol
LogP5.88
Rot. Bonds9

About 2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline

2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline (PubChem CID 175266289) has the molecular formula C30H26N5O5S- and a molecular weight of 568.64 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline.

Molecular Properties

Compound Name2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
PubChem CID175266289
Molecular FormulaC30H26N5O5S-
Molecular Weight568.64 g/mol
Exact Mass568.17
IUPAC Name2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)c3ccccc3C)c2)S(=O)[O-])cc(OC)c1
InChIInChI=1S/C30H27N5O5S/c1-19-9-4-5-12-25(19)30(36)32-20-10-8-11-22(15-20)35(41(37)38)29-28(33-26-13-6-7-14-27(26)34-29)31-21-16-23(39-2)18-24(17-21)40-3/h4-18H,1-3H3,(H,31,33)(H,32,36)(H,37,38)/p-1
InChIKeyXGMXAMCUEUOANF-UHFFFAOYSA-M
XLogP5.88
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 174624192
2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 174609724
2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624332
2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624252
2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
CID 175266326
2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 175269076
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 174624329
2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
CID 174609790
2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375131
2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174624344
2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375132

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline?
The IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline (CID 175266289) is 2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline.
What is the SMILES notation for 2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline?
The canonical SMILES for 2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)c3ccccc3C)c2)S(=O)[O-])cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline?
The InChIKey is XGMXAMCUEUOANF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27N5O5S/c1-19-9-4-5-12-25(19)30(36)32-20-10-8-11-22(15-20)35(41(37)38)29-28(33-26-13-6-7-14-27(26)34-29)31-21-16-23(39-2)18-24(17-21)40-3/h4-18H,1-3H3,(H,31,33)(H,32,36)(H,37,38)/p-1.
What are the key properties of 2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline?
2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline has a molecular weight of 568.64 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline is sourced from PubChem (CID 175266289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).