6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide

C26H23FN2O4S — CID 167018583

IUPAC6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(Oc2ccccc2)cc1SNC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C26H23FN2O4S/c1-2-31-22-10-9-19(32-18-7-4-3-5-8-18)15-25(22)34-28-26(30)24-16-20-21(27)13-17(14-23(20)33-24)29-11-6-12-29/h3-5,7-10,13-16H,2,6,11-12H2,1H3,(H,28,30)
InChIKeyWNKQEHDXPKWGKT-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.41
Rot. Bonds8

About 6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 167018583) has the molecular formula C26H23FN2O4S and a molecular weight of 478.55 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID167018583
Molecular FormulaC26H23FN2O4S
Molecular Weight478.55 g/mol
Exact Mass478.14
IUPAC Name6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(Oc2ccccc2)cc1SNC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C26H23FN2O4S/c1-2-31-22-10-9-19(32-18-7-4-3-5-8-18)15-25(22)34-28-26(30)24-16-20-21(27)13-17(14-23(20)33-24)29-11-6-12-29/h3-5,7-10,13-16H,2,6,11-12H2,1H3,(H,28,30)
InChIKeyWNKQEHDXPKWGKT-UHFFFAOYSA-N
XLogP6.41
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167018142
2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide
CID 167018634
6-(azetidin-1-yl)-N-(2,6-dipropoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166595846
6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide
CID 167018646
6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018608
N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide
CID 166596385
(2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide
CID 166596572
6-(azetidin-1-yl)-4-fluoro-N-(3-hydroxynaphthalen-1-yl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018613
N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide
CID 167018359
6-cyclopropyl-N-(2-ethoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167006960
1-(2-ethoxy-5-phenoxyphenyl)ethanone
CID 82267161
(2-ethoxy-5-phenoxyphenyl)methanamine
CID 82267172

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide (CID 167018583) is 6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide is CCOc1ccc(Oc2ccccc2)cc1SNC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is WNKQEHDXPKWGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4S/c1-2-31-22-10-9-19(32-18-7-4-3-5-8-18)15-25(22)34-28-26(30)24-16-20-21(27)13-17(14-23(20)33-24)29-11-6-12-29/h3-5,7-10,13-16H,2,6,11-12H2,1H3,(H,28,30).
What are the key properties of 6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 167018583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).