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

C20H21NO3S — CID 129012314

IUPAC2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)C(CCN(C)C)=C1c3ccccc3S(=O)(=O)C12
InChIInChI=1S/C20H21NO3S/c1-21(2)11-10-14-17-12-13(24-3)8-9-15(17)20-19(14)16-6-4-5-7-18(16)25(20,22)23/h4-9,12,20H,10-11H2,1-3H3
InChIKeyMVSLFPBDMNTKQL-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.40
Rot. Bonds4

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

2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine (PubChem CID 129012314) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
PubChem CID129012314
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)C(CCN(C)C)=C1c3ccccc3S(=O)(=O)C12
InChIInChI=1S/C20H21NO3S/c1-21(2)11-10-14-17-12-13(24-3)8-9-15(17)20-19(14)16-6-4-5-7-18(16)25(20,22)23/h4-9,12,20H,10-11H2,1-3H3
InChIKeyMVSLFPBDMNTKQL-UHFFFAOYSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine (CID 129012314) is 2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine is COc1ccc2c(c1)C(CCN(C)C)=C1c3ccccc3S(=O)(=O)C12.
What is the InChIKey of 2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The InChIKey is MVSLFPBDMNTKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-21(2)11-10-14-17-12-13(24-3)8-9-15(17)20-19(14)16-6-4-5-7-18(16)25(20,22)23/h4-9,12,20H,10-11H2,1-3H3.
What are the key properties of 2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine has a molecular weight of 355.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 129012314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).