1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine

C21H23NO3S — CID 129012315

IUPAC1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
SMILESCOc1ccc2c(c1)C(CC(C)N(C)C)=C1c3ccccc3S(=O)(=O)C12
InChIInChI=1S/C21H23NO3S/c1-13(22(2)3)11-18-17-12-14(25-4)9-10-15(17)21-20(18)16-7-5-6-8-19(16)26(21,23)24/h5-10,12-13,21H,11H2,1-4H3
InChIKeyPSQWODHSSQQGEZ-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.79
Rot. Bonds4

About 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine

1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine (PubChem CID 129012315) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
PubChem CID129012315
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
SMILESCOc1ccc2c(c1)C(CC(C)N(C)C)=C1c3ccccc3S(=O)(=O)C12
InChIInChI=1S/C21H23NO3S/c1-13(22(2)3)11-18-17-12-14(25-4)9-10-15(17)21-20(18)16-7-5-6-8-19(16)26(21,23)24/h5-10,12-13,21H,11H2,1-4H3
InChIKeyPSQWODHSSQQGEZ-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine 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-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The IUPAC name of 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine (CID 129012315) is 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine is COc1ccc2c(c1)C(CC(C)N(C)C)=C1c3ccccc3S(=O)(=O)C12.
What is the InChIKey of 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The InChIKey is PSQWODHSSQQGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-13(22(2)3)11-18-17-12-14(25-4)9-10-15(17)21-20(18)16-7-5-6-8-19(16)26(21,23)24/h5-10,12-13,21H,11H2,1-4H3.
What are the key properties of 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine has a molecular weight of 369.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 129012315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).