[3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone

C22H16ClFN2O2S — CID 142277657

IUPAC[3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESCSNc1cccc(-c2ccc3c(N)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
InChIKeyGVEGSUUXPZWTMK-UHFFFAOYSA-N
MW426.90 g/mol
LogP6.40
Rot. Bonds5

About [3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone

[3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 142277657) has the molecular formula C22H16ClFN2O2S and a molecular weight of 426.90 g/mol. Its IUPAC name is [3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID142277657
Molecular FormulaC22H16ClFN2O2S
Molecular Weight426.90 g/mol
Exact Mass426.06
IUPAC Name[3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESCSNc1cccc(-c2ccc3c(N)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
InChIKeyGVEGSUUXPZWTMK-UHFFFAOYSA-N
XLogP6.40
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-6-fluorobenzamido)-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide
CID 16817893
(3-Amino-5-chloro-1-benzofuran-2-yl)(4-fluorophenyl)methanone
CID 625693
(3-Amino-1-benzofuran-2-YL)(2',4'-difluoro(1,1'-biphenyl)-4-YL)methanone
CID 10831629
3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide
CID 10287898
[3-Amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
CID 10310407
3-[3-Amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzamide
CID 17978720
(3-Amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2,3-difluorophenyl)methanone
CID 58759564
(3-Amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2-fluorophenyl)methanone
CID 58759652
N-[2-(2-chloro-4-fluorobenzoyl)-6-phenyl-1-benzofuran-3-yl]benzamide
CID 59327391
N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide
CID 59691865
[3-Amino-6-(3-fluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
CID 59691870
N-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-2,2,3,3-tetrafluoropropanamide
CID 59691917

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone (CID 142277657) is [3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone is CSNc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1.
What is the InChIKey of [3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is GVEGSUUXPZWTMK-UHFFFAOYSA-N. 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.
What are the key properties of [3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
[3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 426.90 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-[3-(methylsulfanylamino)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 142277657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).