2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C16H20FN3O3S — CID 146320579

IUPAC2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CN(SC)C2)cc2c1OC(CF)C2
InChIInChI=1S/C16H20FN3O3S/c1-18-16(22)13-5-10(3-9-4-12(6-17)23-14(9)13)15(21)19-11-7-20(8-11)24-2/h3,5,11-12H,4,6-8H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyQQWZPKVYEIWRPV-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.01
Rot. Bonds5

About 2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 146320579) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID146320579
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CN(SC)C2)cc2c1OC(CF)C2
InChIInChI=1S/C16H20FN3O3S/c1-18-16(22)13-5-10(3-9-4-12(6-17)23-14(9)13)15(21)19-11-7-20(8-11)24-2/h3,5,11-12H,4,6-8H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyQQWZPKVYEIWRPV-UHFFFAOYSA-N
XLogP1.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.01
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

5-N-cyclopropyl-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 167148345
(3S)-2-(fluoromethyl)-7-N-methyl-5-N-(3-oxabicyclo[3.1.0]hexan-6-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320595
(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987230
(2S,3S)-2-(fluoromethyl)-5-N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138618746
5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987146
(2S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 146320740
(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987307
(2S,3S)-2-(fluoromethyl)-5-N-[(2R)-2-(3-hydroxypropyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138655398
(2R,3R)-2-(fluoromethyl)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-N-[(1S,2R)-2-(2-hydroxyethyl)cyclopropyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138655139
(3R)-5-N-cyclopropyl-3-(3-fluorophenyl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138533560
2-[[2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carbonyl]amino]ethyl morpholine-4-carboxylate
CID 175212805
5-N-cyclopropyl-3-(hydroxymethyl)-7-N-methyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 138534030

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of 2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 146320579) is 2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for 2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for 2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2CN(SC)C2)cc2c1OC(CF)C2.
What is the InChIKey of 2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is QQWZPKVYEIWRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c1-18-16(22)13-5-10(3-9-4-12(6-17)23-14(9)13)15(21)19-11-7-20(8-11)24-2/h3,5,11-12H,4,6-8H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of 2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 353.42 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-7-N-methyl-5-N-(1-methylsulfanylazetidin-3-yl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 146320579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).