2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one

C37H28N8O8S — CID 136614232

IUPAC2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one
SMILESCCN1C(=O)c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)O)nc(=O)[nH]3)cc2C1=O.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21
InChIInChI=1S/C19H16N6O6S.C18H12N2O2/c1-2-25-15(26)11-8-7-10(9-12(11)16(25)27)20-17-22-18(24-19(28)23-17)21-13-5-3-4-6-14(13)32(29,30)31;21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11/h3-9H,2H2,1H3,(H,29,30,31)(H3,20,21,22,23,24,28);1-10,19,22H
InChIKeyVXVZDSVGQMYBRQ-UHFFFAOYSA-N
MW744.75 g/mol
LogP4.89
Rot. Bonds8

About 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one

2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one (PubChem CID 136614232) has the molecular formula C37H28N8O8S and a molecular weight of 744.75 g/mol. Its IUPAC name is 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one.

Molecular Properties

Compound Name2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one
PubChem CID136614232
Molecular FormulaC37H28N8O8S
Molecular Weight744.75 g/mol
Exact Mass744.18
IUPAC Name2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one
SMILESCCN1C(=O)c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)O)nc(=O)[nH]3)cc2C1=O.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21
InChIInChI=1S/C19H16N6O6S.C18H12N2O2/c1-2-25-15(26)11-8-7-10(9-12(11)16(25)27)20-17-22-18(24-19(28)23-17)21-13-5-3-4-6-14(13)32(29,30)31;21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11/h3-9H,2H2,1H3,(H,29,30,31)(H3,20,21,22,23,24,28);1-10,19,22H
InChIKeyVXVZDSVGQMYBRQ-UHFFFAOYSA-N
XLogP4.89
TPSA239.90 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.75
LogP ≤ 54.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one?
The IUPAC name of 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one (CID 136614232) is 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one.
What is the SMILES notation for 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one?
The canonical SMILES for 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one is CCN1C(=O)c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)O)nc(=O)[nH]3)cc2C1=O.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.
What is the InChIKey of 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one?
The InChIKey is VXVZDSVGQMYBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O6S.C18H12N2O2/c1-2-25-15(26)11-8-7-10(9-12(11)16(25)27)20-17-22-18(24-19(28)23-17)21-13-5-3-4-6-14(13)32(29,30)31;21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11/h3-9H,2H2,1H3,(H,29,30,31)(H3,20,21,22,23,24,28);1-10,19,22H.
What are the key properties of 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one?
2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one has a molecular weight of 744.75 g/mol, XLogP of 4.89, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one is sourced from PubChem (CID 136614232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).