2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine

C21H23NO3S — CID 129012309

IUPAC2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)C1=C(CCN(C)C)c3cc(C)ccc3C1S2(=O)=O
InChIInChI=1S/C21H23NO3S/c1-13-5-7-16-17(11-13)15(9-10-22(2)3)20-18-12-14(25-4)6-8-19(18)26(23,24)21(16)20/h5-8,11-12,21H,9-10H2,1-4H3
InChIKeyBAXQSVMWCRPCAV-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.71
Rot. Bonds4

About 2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine

2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine (PubChem CID 129012309) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
PubChem CID129012309
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)C1=C(CCN(C)C)c3cc(C)ccc3C1S2(=O)=O
InChIInChI=1S/C21H23NO3S/c1-13-5-7-16-17(11-13)15(9-10-22(2)3)20-18-12-14(25-4)6-8-19(18)26(23,24)21(16)20/h5-8,11-12,21H,9-10H2,1-4H3
InChIKeyBAXQSVMWCRPCAV-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine (CID 129012309) is 2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine is COc1ccc2c(c1)C1=C(CCN(C)C)c3cc(C)ccc3C1S2(=O)=O.
What is the InChIKey of 2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The InChIKey is BAXQSVMWCRPCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-13-5-7-16-17(11-13)15(9-10-22(2)3)20-18-12-14(25-4)6-8-19(18)26(23,24)21(16)20/h5-8,11-12,21H,9-10H2,1-4H3.
What are the key properties of 2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine has a molecular weight of 369.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-2-methyl-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 129012309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).