2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline

C27H23N6O5S- — CID 174624329

IUPAC2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(-n3cccc3C(N)=O)c2)S(=O)[O-])cc(OC)c1
InChIInChI=1S/C27H24N6O5S/c1-37-20-13-17(14-21(16-20)38-2)29-26-27(31-23-10-4-3-9-22(23)30-26)33(39(35)36)19-8-5-7-18(15-19)32-12-6-11-24(32)25(28)34/h3-16H,1-2H3,(H2,28,34)(H,29,30)(H,35,36)/p-1
InChIKeyXQAYNAHSVOYXQV-UHFFFAOYSA-M
MW543.59 g/mol
LogP4.21
Rot. Bonds9

About 2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline

2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline (PubChem CID 174624329) has the molecular formula C27H23N6O5S- and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline.

Molecular Properties

Compound Name2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
PubChem CID174624329
Molecular FormulaC27H23N6O5S-
Molecular Weight543.59 g/mol
Exact Mass543.15
IUPAC Name2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(-n3cccc3C(N)=O)c2)S(=O)[O-])cc(OC)c1
InChIInChI=1S/C27H24N6O5S/c1-37-20-13-17(14-21(16-20)38-2)29-26-27(31-23-10-4-3-9-22(23)30-26)33(39(35)36)19-8-5-7-18(15-19)32-12-6-11-24(32)25(28)34/h3-16H,1-2H3,(H2,28,34)(H,29,30)(H,35,36)/p-1
InChIKeyXQAYNAHSVOYXQV-UHFFFAOYSA-M
XLogP4.21
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 175266289
2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 174609724
2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 174624192
2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624332
2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 175269076
2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624252
2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375132
2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
CID 174609790
2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
CID 175266326
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
2-N-(3,5-dimethoxyphenyl)-3-N,3-N-dimethylquinoxaline-2,3-diamine
CID 68879668
2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375131

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline?
The IUPAC name of 2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline (CID 174624329) is 2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline.
What is the SMILES notation for 2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline?
The canonical SMILES for 2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(-n3cccc3C(N)=O)c2)S(=O)[O-])cc(OC)c1.
What is the InChIKey of 2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline?
The InChIKey is XQAYNAHSVOYXQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24N6O5S/c1-37-20-13-17(14-21(16-20)38-2)29-26-27(31-23-10-4-3-9-22(23)30-26)33(39(35)36)19-8-5-7-18(15-19)32-12-6-11-24(32)25(28)34/h3-16H,1-2H3,(H2,28,34)(H,29,30)(H,35,36)/p-1.
What are the key properties of 2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline?
2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline has a molecular weight of 543.59 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline is sourced from PubChem (CID 174624329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).