9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione

C18H11ClFN3OS — CID 13225508

IUPAC9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione
SMILES[O-][N+]1=C(c2ccccc2F)c2cc(Cl)ccc2-c2[nH]c(=S)ncc2C1
InChIInChI=1S/C18H11ClFN3OS/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)23(24)9-10-8-21-18(25)22-16(10)12/h1-8H,9H2,(H,21,22,25)
InChIKeyZWCDMVXBRYPESI-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.46
Rot. Bonds1

About 9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione

9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione (PubChem CID 13225508) has the molecular formula C18H11ClFN3OS and a molecular weight of 371.82 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione.

Molecular Properties

Compound Name9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione
PubChem CID13225508
Molecular FormulaC18H11ClFN3OS
Molecular Weight371.82 g/mol
Exact Mass371.03
IUPAC Name9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione
SMILES[O-][N+]1=C(c2ccccc2F)c2cc(Cl)ccc2-c2[nH]c(=S)ncc2C1
InChIInChI=1S/C18H11ClFN3OS/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)23(24)9-10-8-21-18(25)22-16(10)12/h1-8H,9H2,(H,21,22,25)
InChIKeyZWCDMVXBRYPESI-UHFFFAOYSA-N
XLogP4.46
TPSA54.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione?
The IUPAC name of 9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione (CID 13225508) is 9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione.
What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione?
The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione is [O-][N+]1=C(c2ccccc2F)c2cc(Cl)ccc2-c2[nH]c(=S)ncc2C1.
What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione?
The InChIKey is ZWCDMVXBRYPESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3OS/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)23(24)9-10-8-21-18(25)22-16(10)12/h1-8H,9H2,(H,21,22,25).
What are the key properties of 9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione?
9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione has a molecular weight of 371.82 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-fluorophenyl)-6-oxido-1,5-dihydropyrimido[5,4-d][2]benzazepin-6-ium-2-thione is sourced from PubChem (CID 13225508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).