[2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium

C22H17ClFN2O2S+ — CID 142277656

IUPAC[2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium
SMILESCSNc1cccc(-c2ccc3c([NH3+])c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C22H16ClFN2O2S/c1-29-26-15-4-2-3-12(9-15)13-5-7-17-19(10-13)28-22(20(17)25)21(27)16-8-6-14(24)11-18(16)23/h2-11,26H,25H2,1H3/p+1
InChIKeyGVEGSUUXPZWTMK-UHFFFAOYSA-O
MW427.91 g/mol
LogP5.69
Rot. Bonds5

About [2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium

[2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium (PubChem CID 142277656) has the molecular formula C22H17ClFN2O2S+ and a molecular weight of 427.91 g/mol. Its IUPAC name is [2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium.

Molecular Properties

Compound Name[2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium
PubChem CID142277656
Molecular FormulaC22H17ClFN2O2S+
Molecular Weight427.91 g/mol
Exact Mass427.07
IUPAC Name[2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium
SMILESCSNc1cccc(-c2ccc3c([NH3+])c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C22H16ClFN2O2S/c1-29-26-15-4-2-3-12(9-15)13-5-7-17-19(10-13)28-22(20(17)25)21(27)16-8-6-14(24)11-18(16)23/h2-11,26H,25H2,1H3/p+1
InChIKeyGVEGSUUXPZWTMK-UHFFFAOYSA-O
XLogP5.69
TPSA69.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.91
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium?
The IUPAC name of [2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium (CID 142277656) is [2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium.
What is the SMILES notation for [2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium?
The canonical SMILES for [2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium is CSNc1cccc(-c2ccc3c([NH3+])c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1.
What is the InChIKey of [2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium?
The InChIKey is GVEGSUUXPZWTMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16ClFN2O2S/c1-29-26-15-4-2-3-12(9-15)13-5-7-17-19(10-13)28-22(20(17)25)21(27)16-8-6-14(24)11-18(16)23/h2-11,26H,25H2,1H3/p+1.
What are the key properties of [2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium?
[2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium has a molecular weight of 427.91 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluorobenzoyl)-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-3-yl]azanium is sourced from PubChem (CID 142277656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).