3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one

C28H19NO4S — CID 2307108

IUPAC3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3c4ccccc4CCc4ccccc43)ccc21
InChIInChI=1S/C28H19NO4S/c30-27-21-9-3-6-12-25(21)34(32,33)26-17-20(15-16-22(26)27)28(31)29-23-10-4-1-7-18(23)13-14-19-8-2-5-11-24(19)29/h1-12,15-17H,13-14H2
InChIKeyVPRPGRBGGKCCKO-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.14
Rot. Bonds1

About 3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one

3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one (PubChem CID 2307108) has the molecular formula C28H19NO4S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one
PubChem CID2307108
Molecular FormulaC28H19NO4S
Molecular Weight465.53 g/mol
Exact Mass465.10
IUPAC Name3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3c4ccccc4CCc4ccccc43)ccc21
InChIInChI=1S/C28H19NO4S/c30-27-21-9-3-6-12-25(21)34(32,33)26-17-20(15-16-22(26)27)28(31)29-23-10-4-1-7-18(23)13-14-19-8-2-5-11-24(19)29/h1-12,15-17H,13-14H2
InChIKeyVPRPGRBGGKCCKO-UHFFFAOYSA-N
XLogP5.14
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-quinoline-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2307091
3-(4-methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
CID 7689733
1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid
CID 119166682
3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 119415498
3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride
CID 119561026
3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 51149503
10,10-dioxo-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]thioxanthen-9-one
CID 24747337
cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 17469972
(2-bromophenyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 17391386
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one (CID 2307108) is 3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one is O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3c4ccccc4CCc4ccccc43)ccc21.
What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one?
The InChIKey is VPRPGRBGGKCCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO4S/c30-27-21-9-3-6-12-25(21)34(32,33)26-17-20(15-16-22(26)27)28(31)29-23-10-4-1-7-18(23)13-14-19-8-2-5-11-24(19)29/h1-12,15-17H,13-14H2.
What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one?
3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one has a molecular weight of 465.53 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 2307108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).