4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide

C21H21FN2O3S — CID 42118869

IUPAC4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)CNC(=O)c1sc2cccc(F)c2c1COc1ccccc1
InChIInChI=1S/C21H21FN2O3S/c1-13(2)24-18(25)11-23-21(26)20-15(12-27-14-7-4-3-5-8-14)19-16(22)9-6-10-17(19)28-20/h3-10,13H,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyJXVCZWBJMCZUOF-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.87
Rot. Bonds7

About 4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 42118869) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID42118869
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)CNC(=O)c1sc2cccc(F)c2c1COc1ccccc1
InChIInChI=1S/C21H21FN2O3S/c1-13(2)24-18(25)11-23-21(26)20-15(12-27-14-7-4-3-5-8-14)19-16(22)9-6-10-17(19)28-20/h3-10,13H,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyJXVCZWBJMCZUOF-UHFFFAOYSA-N
XLogP3.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 78854502
4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55974311
N-(cyclopropylmethyl)-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55545447
N'-benzoyl-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 46510072
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
N-[2-(cyclohexylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71882239
4-fluoro-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 31343525
4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 30864424
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]methanone
CID 120660147
[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78834023
[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 30700297

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide (CID 42118869) is 4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide is CC(C)NC(=O)CNC(=O)c1sc2cccc(F)c2c1COc1ccccc1.
What is the InChIKey of 4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JXVCZWBJMCZUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-13(2)24-18(25)11-23-21(26)20-15(12-27-14-7-4-3-5-8-14)19-16(22)9-6-10-17(19)28-20/h3-10,13H,11-12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 42118869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).