5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid

C24H20N2O10S2 — CID 129238966

IUPAC5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCC)cc3C(=O)O)c3ccc(C)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C24H20N2O10S2/c1-3-26-23(27)12-5-7-13(16(10-12)24(28)29)18-14-6-4-11(2)21(37(30,31)32)19(14)36-20-15(18)8-9-17(25)22(20)38(33,34)35/h4-10,25H,3H2,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)(H,33,34,35)/b25-17+
InChIKeyMYTJLRICYUDJON-KOEQRZSOSA-N
MW560.56 g/mol
LogP2.93
Rot. Bonds6

About 5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid

5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid (PubChem CID 129238966) has the molecular formula C24H20N2O10S2 and a molecular weight of 560.56 g/mol. Its IUPAC name is 5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
PubChem CID129238966
Molecular FormulaC24H20N2O10S2
Molecular Weight560.56 g/mol
Exact Mass560.06
IUPAC Name5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCC)cc3C(=O)O)c3ccc(C)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C24H20N2O10S2/c1-3-26-23(27)12-5-7-13(16(10-12)24(28)29)18-14-6-4-11(2)21(37(30,31)32)19(14)36-20-15(18)8-9-17(25)22(20)38(33,34)35/h4-10,25H,3H2,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)(H,33,34,35)/b25-17+
InChIKeyMYTJLRICYUDJON-KOEQRZSOSA-N
XLogP2.93
TPSA212.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.56
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)-4-(2-methylpropanoyl)benzoic acid
CID 157253483
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid
CID 118000444
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
CID 134217073
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid
CID 137482660
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid
CID 140826967
2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid
CID 90690488
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 126576532
3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid
CID 178093750
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid
CID 158862286

Frequently Asked Questions

What is the IUPAC name of 5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid (CID 129238966) is 5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCC)cc3C(=O)O)c3ccc(C)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid?
The InChIKey is MYTJLRICYUDJON-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H20N2O10S2/c1-3-26-23(27)12-5-7-13(16(10-12)24(28)29)18-14-6-4-11(2)21(37(30,31)32)19(14)36-20-15(18)8-9-17(25)22(20)38(33,34)35/h4-10,25H,3H2,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)(H,33,34,35)/b25-17+.
What are the key properties of 5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid?
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid has a molecular weight of 560.56 g/mol, XLogP of 2.93, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 129238966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).