1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one

C20H18N2O2S — CID 144874581

IUPAC1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one
SMILESCCN1C(=O)c2cccc3c(SNc4ccc(OC)cc4)ccc1c23
InChIInChI=1S/C20H18N2O2S/c1-3-22-17-11-12-18(15-5-4-6-16(19(15)17)20(22)23)25-21-13-7-9-14(24-2)10-8-13/h4-12,21H,3H2,1-2H3
InChIKeyPRLARGBHIYIAEJ-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.95
Rot. Bonds5

About 1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one

1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one (PubChem CID 144874581) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one.

Molecular Properties

Compound Name1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one
PubChem CID144874581
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one
SMILESCCN1C(=O)c2cccc3c(SNc4ccc(OC)cc4)ccc1c23
InChIInChI=1S/C20H18N2O2S/c1-3-22-17-11-12-18(15-5-4-6-16(19(15)17)20(22)23)25-21-13-7-9-14(24-2)10-8-13/h4-12,21H,3H2,1-2H3
InChIKeyPRLARGBHIYIAEJ-UHFFFAOYSA-N
XLogP4.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one 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-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one?
The IUPAC name of 1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one (CID 144874581) is 1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one.
What is the SMILES notation for 1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one?
The canonical SMILES for 1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one is CCN1C(=O)c2cccc3c(SNc4ccc(OC)cc4)ccc1c23.
What is the InChIKey of 1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one?
The InChIKey is PRLARGBHIYIAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-3-22-17-11-12-18(15-5-4-6-16(19(15)17)20(22)23)25-21-13-7-9-14(24-2)10-8-13/h4-12,21H,3H2,1-2H3.
What are the key properties of 1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one?
1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one has a molecular weight of 350.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(4-methoxyanilino)sulfanylbenzo[cd]indol-2-one is sourced from PubChem (CID 144874581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).