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

C23H27NO3S — CID 129012319

IUPAC1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
SMILESCC(C)Oc1ccc2c(c1)C(CC(C)N(C)C)=C1c3ccccc3S(=O)(=O)C12
InChIInChI=1S/C23H27NO3S/c1-14(2)27-16-10-11-17-19(13-16)20(12-15(3)24(4)5)22-18-8-6-7-9-21(18)28(25,26)23(17)22/h6-11,13-15,23H,12H2,1-5H3
InChIKeyRHADNZIOMODEPC-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.57
Rot. Bonds5

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

1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine (PubChem CID 129012319) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
PubChem CID129012319
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine
SMILESCC(C)Oc1ccc2c(c1)C(CC(C)N(C)C)=C1c3ccccc3S(=O)(=O)C12
InChIInChI=1S/C23H27NO3S/c1-14(2)27-16-10-11-17-19(13-16)20(12-15(3)24(4)5)22-18-8-6-7-9-21(18)28(25,26)23(17)22/h6-11,13-15,23H,12H2,1-5H3
InChIKeyRHADNZIOMODEPC-UHFFFAOYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.57
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 1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The IUPAC name of 1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine (CID 129012319) is 1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine is CC(C)Oc1ccc2c(c1)C(CC(C)N(C)C)=C1c3ccccc3S(=O)(=O)C12.
What is the InChIKey of 1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
The InChIKey is RHADNZIOMODEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-14(2)27-16-10-11-17-19(13-16)20(12-15(3)24(4)5)22-18-8-6-7-9-21(18)28(25,26)23(17)22/h6-11,13-15,23H,12H2,1-5H3.
What are the key properties of 1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine?
1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine has a molecular weight of 397.54 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dioxo-2-propan-2-yloxy-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 129012319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).