6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide

C26H23FN2O2S — CID 167018646

IUPAC6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide
SMILESCC1(C)CCN1c1cc(F)c2cc(C(=O)NSc3ccccc3-c3ccccc3)oc2c1
InChIInChI=1S/C26H23FN2O2S/c1-26(2)12-13-29(26)18-14-21(27)20-16-23(31-22(20)15-18)25(30)28-32-24-11-7-6-10-19(24)17-8-4-3-5-9-17/h3-11,14-16H,12-13H2,1-2H3,(H,28,30)
InChIKeyUSCLKDVDBNITGC-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.66
Rot. Bonds5

About 6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide

6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide (PubChem CID 167018646) has the molecular formula C26H23FN2O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is 6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide
PubChem CID167018646
Molecular FormulaC26H23FN2O2S
Molecular Weight446.55 g/mol
Exact Mass446.15
IUPAC Name6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide
SMILESCC1(C)CCN1c1cc(F)c2cc(C(=O)NSc3ccccc3-c3ccccc3)oc2c1
InChIInChI=1S/C26H23FN2O2S/c1-26(2)12-13-29(26)18-14-21(27)20-16-23(31-22(20)15-18)25(30)28-32-24-11-7-6-10-19(24)17-8-4-3-5-9-17/h3-11,14-16H,12-13H2,1-2H3,(H,28,30)
InChIKeyUSCLKDVDBNITGC-UHFFFAOYSA-N
XLogP6.66
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167018583
2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide
CID 167018634
6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018608
6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167018142
6-(azetidin-1-yl)-4-fluoro-N-(3-hydroxynaphthalen-1-yl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018613
6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide
CID 166595908
6-(azetidin-1-yl)-N-(2,6-dipropoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166595846
6-(azetidin-1-yl)-N-(2-phenylphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018347
6-(azetidin-1-yl)-N-(5-cyclopropyl-2-methoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167018212
(2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide
CID 166596572
6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166596494
6-bromo-4-methyl-N-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
CID 155234394

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide (CID 167018646) is 6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide is CC1(C)CCN1c1cc(F)c2cc(C(=O)NSc3ccccc3-c3ccccc3)oc2c1.
What is the InChIKey of 6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide?
The InChIKey is USCLKDVDBNITGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2S/c1-26(2)12-13-29(26)18-14-21(27)20-16-23(31-22(20)15-18)25(30)28-32-24-11-7-6-10-19(24)17-8-4-3-5-9-17/h3-11,14-16H,12-13H2,1-2H3,(H,28,30).
What are the key properties of 6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide?
6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 167018646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).