3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H15N3OS — CID 42652894

IUPAC3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C17H15N3OS/c21-16-15(10-9-11-5-1-2-6-12(11)18-16)22-17-19-13-7-3-4-8-14(13)20-17/h1-8,15H,9-10H2,(H,18,21)(H,19,20)
InChIKeyHPXIYVGXCFUQJI-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.61
Rot. Bonds2

About 3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 42652894) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID42652894
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C17H15N3OS/c21-16-15(10-9-11-5-1-2-6-12(11)18-16)22-17-19-13-7-3-4-8-14(13)20-17/h1-8,15H,9-10H2,(H,18,21)(H,19,20)
InChIKeyHPXIYVGXCFUQJI-UHFFFAOYSA-N
XLogP3.61
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 42652894) is 3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1Sc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is HPXIYVGXCFUQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c21-16-15(10-9-11-5-1-2-6-12(11)18-16)22-17-19-13-7-3-4-8-14(13)20-17/h1-8,15H,9-10H2,(H,18,21)(H,19,20).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 309.39 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 42652894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).