2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine

C30H23N3O7S3 — CID 87891819

IUPAC2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine
SMILESCC(=O)Nc1cccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)O)c1S(=O)(=O)O.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C17H14N2O7S3.C13H9N/c1-11(20)19-15-4-2-3-13(17(15)29(24,25)26)6-5-12-7-8-14(18-10-27)9-16(12)28(21,22)23;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);1-9H/b6-5+;
InChIKeyANJXYSFUHQPODT-IPZCTEOASA-N
MW633.73 g/mol
LogP6.43
Rot. Bonds6

About 2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine

2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine (PubChem CID 87891819) has the molecular formula C30H23N3O7S3 and a molecular weight of 633.73 g/mol. Its IUPAC name is 2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine.

Molecular Properties

Compound Name2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine
PubChem CID87891819
Molecular FormulaC30H23N3O7S3
Molecular Weight633.73 g/mol
Exact Mass633.07
IUPAC Name2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine
SMILESCC(=O)Nc1cccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)O)c1S(=O)(=O)O.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C17H14N2O7S3.C13H9N/c1-11(20)19-15-4-2-3-13(17(15)29(24,25)26)6-5-12-7-8-14(18-10-27)9-16(12)28(21,22)23;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);1-9H/b6-5+;
InChIKeyANJXYSFUHQPODT-IPZCTEOASA-N
XLogP6.43
TPSA163.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine?
The IUPAC name of 2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine (CID 87891819) is 2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine.
What is the SMILES notation for 2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine?
The canonical SMILES for 2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine is CC(=O)Nc1cccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)O)c1S(=O)(=O)O.c1ccc2nc3ccccc3cc2c1.
What is the InChIKey of 2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine?
The InChIKey is ANJXYSFUHQPODT-IPZCTEOASA-N. The full InChI is InChI=1S/C17H14N2O7S3.C13H9N/c1-11(20)19-15-4-2-3-13(17(15)29(24,25)26)6-5-12-7-8-14(18-10-27)9-16(12)28(21,22)23;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);1-9H/b6-5+;.
What are the key properties of 2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine?
2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine has a molecular weight of 633.73 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine is sourced from PubChem (CID 87891819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).