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

C25H23NO2S — CID 129012312

IUPAC2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1=C2c3ccccc3S(=O)(=O)C2c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C25H23NO2S/c1-26(2)15-14-19-22-16-18(17-8-4-3-5-9-17)12-13-20(22)25-24(19)21-10-6-7-11-23(21)29(25,27)28/h3-13,16,25H,14-15H2,1-2H3
InChIKeyNSZUSOVLZLDHRX-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.06
Rot. Bonds4

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

2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine (PubChem CID 129012312) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
PubChem CID129012312
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC Name2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1=C2c3ccccc3S(=O)(=O)C2c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C25H23NO2S/c1-26(2)15-14-19-22-16-18(17-8-4-3-5-9-17)12-13-20(22)25-24(19)21-10-6-7-11-23(21)29(25,27)28/h3-13,16,25H,14-15H2,1-2H3
InChIKeyNSZUSOVLZLDHRX-UHFFFAOYSA-N
XLogP5.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(R)-2-Methyl-1-[2-(4'-phenylmethanesulfonyl-biphenyl-4-yl)-ethyl]-pyrrolidine
CID 24900258
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
10-(2-N,N-Dimethylaminoethyl)benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (6)
CID 129012306
10-[(2-N,N-Dimethylamino-2-methyl)ethyl]benzo[d]isothiazolo[3,2-a]indol-S,S-dioxide (11)
CID 129012311
N,N-dimethyl-3-(1-propylnaphthalen-2-yl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 19865627
(2R)-2-[[6-[2-(4-fluorophenyl)sulfonylethyl]-3H-inden-1-yl]methyl]-1-methylpyrrolidine
CID 147043157
3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine
CID 32060
(1S,6S)-1-(2-methylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-1lambda6-thia-2-azacyclohexene 1-oxide
CID 53261478
5,6-bis(benzenesulfonylmethyl)-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
CID 9936675
2-[4-(Benzenesulfonyl)-4-methylpentyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 11395404
(2S)-5-(benzenesulfonylmethyl)-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine
CID 18391226

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine (CID 129012312) is 2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine is CN(C)CCC1=C2c3ccccc3S(=O)(=O)C2c2ccc(-c3ccccc3)cc21.
What is the InChIKey of 2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
The InChIKey is NSZUSOVLZLDHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S/c1-26(2)15-14-19-22-16-18(17-8-4-3-5-9-17)12-13-20(22)25-24(19)21-10-6-7-11-23(21)29(25,27)28/h3-13,16,25H,14-15H2,1-2H3.
What are the key properties of 2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine?
2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine has a molecular weight of 401.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dioxo-2-phenyl-4bH-indeno[1,2-b][1]benzothiol-10-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 129012312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).