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

C22H25NO3S — CID 129012316

IUPAC1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylbutan-2-amine
SMILESCCC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccc(OC)cc21)N(C)C
InChIInChI=1S/C22H25NO3S/c1-5-14(23(2)3)12-19-18-13-15(26-4)10-11-16(18)22-21(19)17-8-6-7-9-20(17)27(22,24)25/h6-11,13-14,22H,5,12H2,1-4H3
InChIKeyIYESPJOMEMMYMO-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.18
Rot. Bonds5

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

1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylbutan-2-amine (PubChem CID 129012316) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylbutan-2-amine
PubChem CID129012316
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylbutan-2-amine
SMILESCCC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccc(OC)cc21)N(C)C
InChIInChI=1S/C22H25NO3S/c1-5-14(23(2)3)12-19-18-13-15(26-4)10-11-16(18)22-21(19)17-8-6-7-9-20(17)27(22,24)25/h6-11,13-14,22H,5,12H2,1-4H3
InChIKeyIYESPJOMEMMYMO-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.18
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-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylbutan-2-amine?
The IUPAC name of 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylbutan-2-amine (CID 129012316) is 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylbutan-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-dimethylbutan-2-amine?
The canonical SMILES for 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylbutan-2-amine is CCC(CC1=C2c3ccccc3S(=O)(=O)C2c2ccc(OC)cc21)N(C)C.
What is the InChIKey of 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylbutan-2-amine?
The InChIKey is IYESPJOMEMMYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-5-14(23(2)3)12-19-18-13-15(26-4)10-11-16(18)22-21(19)17-8-6-7-9-20(17)27(22,24)25/h6-11,13-14,22H,5,12H2,1-4H3.
What are the key properties of 1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylbutan-2-amine?
1-(2-methoxy-5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylbutan-2-amine has a molecular weight of 383.51 g/mol, XLogP of 4.18, 5 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-dimethylbutan-2-amine is sourced from PubChem (CID 129012316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).