4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide

C16H19FN2O3S — CID 51095013

IUPAC4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOCCCNC(=O)CN(C)C(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C16H19FN2O3S/c1-19(10-15(20)18-7-4-8-22-2)16(21)14-9-11-12(17)5-3-6-13(11)23-14/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,18,20)
InChIKeyIGZNJHMTLKSSCV-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.27
Rot. Bonds7

About 4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide

4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 51095013) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID51095013
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOCCCNC(=O)CN(C)C(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C16H19FN2O3S/c1-19(10-15(20)18-7-4-8-22-2)16(21)14-9-11-12(17)5-3-6-13(11)23-14/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,18,20)
InChIKeyIGZNJHMTLKSSCV-UHFFFAOYSA-N
XLogP2.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 17411260
2-chloro-6-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 51307804
N-ethyl-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 134023621
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide
CID 90605768
3-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,4-dimethylbenzamide
CID 51307897
3-bromo-2-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 106547925
N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 51307884
N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,2,5-trimethylthiophene-3-carboxamide
CID 51095007
4-fluoro-N-[(2R)-1-methoxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 30481509
methyl 5-[[(4-fluoro-1-benzothiophene-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34484572
2-chloro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 51307796
4-(aminomethyl)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 60953453

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 51095013) is 4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide is COCCCNC(=O)CN(C)C(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of 4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is IGZNJHMTLKSSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-19(10-15(20)18-7-4-8-22-2)16(21)14-9-11-12(17)5-3-6-13(11)23-14/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,18,20).
What are the key properties of 4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide?
4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 338.40 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51095013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).