4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C17H12F2N2O4S — CID 60599278

IUPAC4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cc([N+](=O)[O-])ccc2F)sc2cccc(F)c12
InChIInChI=1S/C17H12F2N2O4S/c1-25-8-10-15-12(19)3-2-4-14(15)26-16(10)17(22)20-13-7-9(21(23)24)5-6-11(13)18/h2-7H,8H2,1H3,(H,20,22)
InChIKeySOGJVZILXPYFMQ-UHFFFAOYSA-N
MW378.36 g/mol
LogP4.49
Rot. Bonds5

About 4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 60599278) has the molecular formula C17H12F2N2O4S and a molecular weight of 378.36 g/mol. Its IUPAC name is 4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID60599278
Molecular FormulaC17H12F2N2O4S
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Name4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2cc([N+](=O)[O-])ccc2F)sc2cccc(F)c12
InChIInChI=1S/C17H12F2N2O4S/c1-25-8-10-15-12(19)3-2-4-14(15)26-16(10)17(22)20-13-7-9(21(23)24)5-6-11(13)18/h2-7H,8H2,1H3,(H,20,22)
InChIKeySOGJVZILXPYFMQ-UHFFFAOYSA-N
XLogP4.49
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 60592753
4-fluoro-3-(methoxymethyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide
CID 55507308
N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667992
4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
4-fluoro-3-(methoxymethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-benzothiophene-2-carboxamide
CID 60599332
4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide
CID 55902863
N-(2-fluoro-5-nitrophenyl)-4-(methoxymethyl)benzamide
CID 78788740
N-[4-(diethylsulfamoyl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 26720316
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide
CID 27667659
4-fluoro-3-(methoxymethyl)-N-[2-(4-methoxyphenoxy)-3-pyridinyl]-1-benzothiophene-2-carboxamide
CID 55661510
N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27883981

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 60599278) is 4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2cc([N+](=O)[O-])ccc2F)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SOGJVZILXPYFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O4S/c1-25-8-10-15-12(19)3-2-4-14(15)26-16(10)17(22)20-13-7-9(21(23)24)5-6-11(13)18/h2-7H,8H2,1H3,(H,20,22).
What are the key properties of 4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 378.36 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60599278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).