1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid

C24H18N2O6S — CID 174812536

IUPAC1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCC=CC(=O)Nc1cccc(Nc2c(S(=O)(=O)O)ccc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C24H18N2O6S/c1-2-6-20(27)25-14-7-5-8-15(13-14)26-22-19(33(30,31)32)12-11-18-21(22)24(29)17-10-4-3-9-16(17)23(18)28/h2-13,26H,1H3,(H,25,27)(H,30,31,32)
InChIKeyUHRYXPKONZFKRO-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.97
Rot. Bonds5

About 1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid

1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 174812536) has the molecular formula C24H18N2O6S and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID174812536
Molecular FormulaC24H18N2O6S
Molecular Weight462.48 g/mol
Exact Mass462.09
IUPAC Name1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCC=CC(=O)Nc1cccc(Nc2c(S(=O)(=O)O)ccc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C24H18N2O6S/c1-2-6-20(27)25-14-7-5-8-15(13-14)26-22-19(33(30,31)32)12-11-18-21(22)24(29)17-10-4-3-9-16(17)23(18)28/h2-13,26H,1H3,(H,25,27)(H,30,31,32)
InChIKeyUHRYXPKONZFKRO-UHFFFAOYSA-N
XLogP3.97
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 174812536) is 1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid is CC=CC(=O)Nc1cccc(Nc2c(S(=O)(=O)O)ccc3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is UHRYXPKONZFKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6S/c1-2-6-20(27)25-14-7-5-8-15(13-14)26-22-19(33(30,31)32)12-11-18-21(22)24(29)17-10-4-3-9-16(17)23(18)28/h2-13,26H,1H3,(H,25,27)(H,30,31,32).
What are the key properties of 1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid?
1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 462.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 174812536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).