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

C19H19NO2S — CID 129012306

IUPAC2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1=C2c3ccccc3S(=O)(=O)C2c2ccccc21
InChIInChI=1S/C19H19NO2S/c1-20(2)12-11-14-13-7-3-4-8-15(13)19-18(14)16-9-5-6-10-17(16)23(19,21)22/h3-10,19H,11-12H2,1-2H3
InChIKeyKXDPCPVDXHAWQR-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.39
Rot. Bonds3

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

2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine (PubChem CID 129012306) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
PubChem CID129012306
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1=C2c3ccccc3S(=O)(=O)C2c2ccccc21
InChIInChI=1S/C19H19NO2S/c1-20(2)12-11-14-13-7-3-4-8-15(13)19-18(14)16-9-5-6-10-17(16)23(19,21)22/h3-10,19H,11-12H2,1-2H3
InChIKeyKXDPCPVDXHAWQR-UHFFFAOYSA-N
XLogP3.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-(2-N,N-Dimethylaminoethyl)-2-fluorobenzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (7)
CID 129012307
10-[(2-N,N-Dimethylamino-2-methyl)ethyl]-2-fluorobenzo[d]isothiazolo[3,2-a] indol-S,S-dioxide (8)
CID 129012308
Dothiepin sulfoxide
CID 5365233
4-Chloro-10-(2-N,N-dimethylaminoethyl)benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (10)
CID 129012310
10-[(2-N,N-Dimethylamino-2-methyl)ethyl]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (11)
CID 129012311
2-Phenyl-10-(2-N,N-dimethylaminoethyl)benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (12)
CID 129012312
2-Bromo-10-[(2-N,N-dimethylamino-2-methyl)ethyl]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (13)
CID 129012313
(3Z)-3-(5,5-dioxo-6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 826587
N-methyl-N-[(E,2S)-3-methyl-2-[2-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)ethyl]pent-3-enyl]benzenesulfonamide
CID 76311990
Benzo(c)thiophene-1-propylamine, 1,3-dihydro-1-phenyl-N,N,3,3-tetramethyl-, 2,2-dioxide, hydrochloride
CID 34482
Dibenzo(b,e)thiepin-delta(sup 11(6H)),gamma-propylamine, N,N-dimethyl-, 5,5-dioxide
CID 826585
10-{4-[Methyl(phenylsulfonyl)amino]-3-thiolan-2-ylbutyl}spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-1-one
CID 481049

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine (CID 129012306) is 2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine is CN(C)CCC1=C2c3ccccc3S(=O)(=O)C2c2ccccc21.
What is the InChIKey of 2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The InChIKey is KXDPCPVDXHAWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-20(2)12-11-14-13-7-3-4-8-15(13)19-18(14)16-9-5-6-10-17(16)23(19,21)22/h3-10,19H,11-12H2,1-2H3.
What are the key properties of 2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine has a molecular weight of 325.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dioxo-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 129012306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).