2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid

C24H17N3O10S2 — CID 58992392

IUPAC2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCC#C)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C24H17N3O10S2/c1-2-9-27-23(28)11-3-4-12(15(10-11)24(29)30)18-13-5-7-16(25)21(38(31,32)33)19(13)37-20-14(18)6-8-17(26)22(20)39(34,35)36/h1,3-8,10,25H,9,26H2,(H,27,28)(H,29,30)(H,31,32,33)(H,34,35,36)/b25-16+
InChIKeyIXJREGACCBCPGA-PCLIKHOPSA-N
MW571.55 g/mol
LogP1.82
Rot. Bonds6

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid (PubChem CID 58992392) has the molecular formula C24H17N3O10S2 and a molecular weight of 571.55 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
PubChem CID58992392
Molecular FormulaC24H17N3O10S2
Molecular Weight571.55 g/mol
Exact Mass571.04
IUPAC Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCC#C)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C24H17N3O10S2/c1-2-9-27-23(28)11-3-4-12(15(10-11)24(29)30)18-13-5-7-16(25)21(38(31,32)33)19(13)37-20-14(18)6-8-17(26)22(20)39(34,35)36/h1,3-8,10,25H,9,26H2,(H,27,28)(H,29,30)(H,31,32,33)(H,34,35,36)/b25-16+
InChIKeyIXJREGACCBCPGA-PCLIKHOPSA-N
XLogP1.82
TPSA238.15 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 51.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid
CID 137482660
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
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
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
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid
CID 178093750
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
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-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid
CID 171337530
2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
CID 59435252

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid?
The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid (CID 58992392) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCC#C)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid?
The InChIKey is IXJREGACCBCPGA-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H17N3O10S2/c1-2-9-27-23(28)11-3-4-12(15(10-11)24(29)30)18-13-5-7-16(25)21(38(31,32)33)19(13)37-20-14(18)6-8-17(26)22(20)39(34,35)36/h1,3-8,10,25H,9,26H2,(H,27,28)(H,29,30)(H,31,32,33)(H,34,35,36)/b25-16+.
What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid?
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid has a molecular weight of 571.55 g/mol, XLogP of 1.82, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid is sourced from PubChem (CID 58992392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).