4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide

C25H20F2N2O3S — CID 55974311

IUPAC4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCNC(=O)c1sc2cccc(F)c2c1COc1ccccc1)c1ccccc1F
InChIInChI=1S/C25H20F2N2O3S/c26-19-10-5-4-9-17(19)24(30)28-13-14-29-25(31)23-18(15-32-16-7-2-1-3-8-16)22-20(27)11-6-12-21(22)33-23/h1-12H,13-15H2,(H,28,30)(H,29,31)
InChIKeyDRELILSOWKNABZ-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.92
Rot. Bonds8

About 4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 55974311) has the molecular formula C25H20F2N2O3S and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID55974311
Molecular FormulaC25H20F2N2O3S
Molecular Weight466.51 g/mol
Exact Mass466.12
IUPAC Name4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCNC(=O)c1sc2cccc(F)c2c1COc1ccccc1)c1ccccc1F
InChIInChI=1S/C25H20F2N2O3S/c26-19-10-5-4-9-17(19)24(30)28-13-14-29-25(31)23-18(15-32-16-7-2-1-3-8-16)22-20(27)11-6-12-21(22)33-23/h1-12H,13-15H2,(H,28,30)(H,29,31)
InChIKeyDRELILSOWKNABZ-UHFFFAOYSA-N
XLogP4.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
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-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 78854502
N-(cyclopropylmethyl)-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55545447
N'-benzoyl-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 46510072
4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 42118869
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
4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide
CID 55803871
[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 30700297
[(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-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55866632
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55504288

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide (CID 55974311) is 4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide is O=C(NCCNC(=O)c1sc2cccc(F)c2c1COc1ccccc1)c1ccccc1F.
What is the InChIKey of 4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is DRELILSOWKNABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3S/c26-19-10-5-4-9-17(19)24(30)28-13-14-29-25(31)23-18(15-32-16-7-2-1-3-8-16)22-20(27)11-6-12-21(22)33-23/h1-12H,13-15H2,(H,28,30)(H,29,31).
What are the key properties of 4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55974311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).