5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione

C18H14N2O3S — CID 51060093

IUPAC5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C2c3ccccc3CSc3ccccc32)C(=O)N1
InChIInChI=1S/C18H14N2O3S/c21-16-15(17(22)20-18(23)19-16)14-11-6-2-1-5-10(11)9-24-13-8-4-3-7-12(13)14/h1-8,14-15H,9H2,(H2,19,20,21,22,23)
InChIKeyYBRMFKFEGUUZJR-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.41
Rot. Bonds1

About 5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione

5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 51060093) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione
PubChem CID51060093
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C2c3ccccc3CSc3ccccc32)C(=O)N1
InChIInChI=1S/C18H14N2O3S/c21-16-15(17(22)20-18(23)19-16)14-11-6-2-1-5-10(11)9-24-13-8-4-3-7-12(13)14/h1-8,14-15H,9H2,(H2,19,20,21,22,23)
InChIKeyYBRMFKFEGUUZJR-UHFFFAOYSA-N
XLogP2.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile
CID 827066
(11R)-6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
CID 827179
11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane
CID 165013159
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid
CID 826748
3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde
CID 91468533
2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione
CID 50852425
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
CID 7112992
(11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine
CID 827096
4-ethyl-4H-thiochromen-3-one
CID 163908052
4H-thiochromen-3-one
CID 158138999
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
CID 7045626
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium
CID 6947908

Frequently Asked Questions

What is the IUPAC name of 5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione (CID 51060093) is 5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(C2c3ccccc3CSc3ccccc32)C(=O)N1.
What is the InChIKey of 5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YBRMFKFEGUUZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-16-15(17(22)20-18(23)19-16)14-11-6-2-1-5-10(11)9-24-13-8-4-3-7-12(13)14/h1-8,14-15H,9H2,(H2,19,20,21,22,23).
What are the key properties of 5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione?
5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 338.39 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 51060093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).