7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide

C21H16N2O2SSe — CID 10765556

IUPAC7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide
SMILES[2H]C1([Se]c2ccccc2)c2ccccc2Cn2c(nc3ccccc32)S1(=O)=O
InChIInChI=1S/C21H16N2O2SSe/c24-26(25)20(27-16-9-2-1-3-10-16)17-11-5-4-8-15(17)14-23-19-13-7-6-12-18(19)22-21(23)26/h1-13,20H,14H2/i20D
InChIKeyMSIMLINRDIXRQX-YVHRXSIGSA-N
MW440.40 g/mol
LogP2.90
Rot. Bonds2

About 7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide

7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide (PubChem CID 10765556) has the molecular formula C21H16N2O2SSe and a molecular weight of 440.40 g/mol. Its IUPAC name is 7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide.

Molecular Properties

Compound Name7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide
PubChem CID10765556
Molecular FormulaC21H16N2O2SSe
Molecular Weight440.40 g/mol
Exact Mass441.02
IUPAC Name7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide
SMILES[2H]C1([Se]c2ccccc2)c2ccccc2Cn2c(nc3ccccc32)S1(=O)=O
InChIInChI=1S/C21H16N2O2SSe/c24-26(25)20(27-16-9-2-1-3-10-16)17-11-5-4-8-15(17)14-23-19-13-7-6-12-18(19)22-21(23)26/h1-13,20H,14H2/i20D
InChIKeyMSIMLINRDIXRQX-YVHRXSIGSA-N
XLogP2.90
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-phenylselanyl-7,12-dihydrobenzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide
CID 10717904
7-deuterio-7,12-dihydrobenzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide
CID 10589198
1H-[1,3]thiazolo[3,2-a]benzimidazol-2-one
CID 156583377
6-benzyl-6,11-dihydroisoquinolino[3,2-b]quinazolin-13-one
CID 4063388
(2R)-2-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 93477443
4-chloro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole
CID 12515598
1-chloro-1,3-dihydroisoindole-2-carboxylic acid
CID 68724878
3,10,17,24-tetrazapentacyclo[15.7.0.02,10.04,9.018,23]tetracosa-1(24),2,4,6,8,18,20,22-octaene-13,14-diol
CID 122388801
1-phenylselanyl-1,2,3,4-tetrahydronaphthalene
CID 10613263
1-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-phenylethanone
CID 110872437
3-(2-methylbenzimidazol-1-yl)thietane 1,1-dioxide
CID 139266953
(7S)-7-methyl-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
CID 92978156

Frequently Asked Questions

What is the IUPAC name of 7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide?
The IUPAC name of 7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide (CID 10765556) is 7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide.
What is the SMILES notation for 7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide?
The canonical SMILES for 7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide is [2H]C1([Se]c2ccccc2)c2ccccc2Cn2c(nc3ccccc32)S1(=O)=O.
What is the InChIKey of 7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide?
The InChIKey is MSIMLINRDIXRQX-YVHRXSIGSA-N. The full InChI is InChI=1S/C21H16N2O2SSe/c24-26(25)20(27-16-9-2-1-3-10-16)17-11-5-4-8-15(17)14-23-19-13-7-6-12-18(19)22-21(23)26/h1-13,20H,14H2/i20D.
What are the key properties of 7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide?
7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide has a molecular weight of 440.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-deuterio-7-phenylselanyl-12H-benzimidazolo[2,1-c][2,4]benzothiazepine 6,6-dioxide is sourced from PubChem (CID 10765556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).