4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C16H20FNO4S — CID 122152026

IUPAC4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NOC(CO)C(C)C)sc2cccc(F)c12
InChIInChI=1S/C16H20FNO4S/c1-9(2)12(7-19)22-18-16(20)15-10(8-21-3)14-11(17)5-4-6-13(14)23-15/h4-6,9,12,19H,7-8H2,1-3H3,(H,18,20)
InChIKeyPARBZOXAINEXKQ-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.87
Rot. Bonds7

About 4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 122152026) has the molecular formula C16H20FNO4S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID122152026
Molecular FormulaC16H20FNO4S
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Name4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NOC(CO)C(C)C)sc2cccc(F)c12
InChIInChI=1S/C16H20FNO4S/c1-9(2)12(7-19)22-18-16(20)15-10(8-21-3)14-11(17)5-4-6-13(14)23-15/h4-6,9,12,19H,7-8H2,1-3H3,(H,18,20)
InChIKeyPARBZOXAINEXKQ-UHFFFAOYSA-N
XLogP2.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 55749597
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379
4-fluoro-3-(methoxymethyl)-N'-(4-propan-2-yloxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 24514389
4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide
CID 27667659
N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24543954
2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119252995
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 122152026) is 4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NOC(CO)C(C)C)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is PARBZOXAINEXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4S/c1-9(2)12(7-19)22-18-16(20)15-10(8-21-3)14-11(17)5-4-6-13(14)23-15/h4-6,9,12,19H,7-8H2,1-3H3,(H,18,20).
What are the key properties of 4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 341.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 122152026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).