4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide

C19H18FNO3S — CID 78854502

IUPAC4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCO)c1sc2cccc(F)c2c1COc1ccccc1
InChIInChI=1S/C19H18FNO3S/c20-15-8-4-9-16-17(15)14(12-24-13-6-2-1-3-7-13)18(25-16)19(23)21-10-5-11-22/h1-4,6-9,22H,5,10-12H2,(H,21,23)
InChIKeyRCJNTDQFLJSAMM-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.73
Rot. Bonds7

About 4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 78854502) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is 4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID78854502
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCO)c1sc2cccc(F)c2c1COc1ccccc1
InChIInChI=1S/C19H18FNO3S/c20-15-8-4-9-16-17(15)14(12-24-13-6-2-1-3-7-13)18(25-16)19(23)21-10-5-11-22/h1-4,6-9,22H,5,10-12H2,(H,21,23)
InChIKeyRCJNTDQFLJSAMM-UHFFFAOYSA-N
XLogP3.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.73
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-[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
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
3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 79510954
4-fluoro-3-(phenoxymethyl)-N-(1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 30864424
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
[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-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide
CID 55803871
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide (CID 78854502) is 4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide is O=C(NCCCO)c1sc2cccc(F)c2c1COc1ccccc1.
What is the InChIKey of 4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is RCJNTDQFLJSAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c20-15-8-4-9-16-17(15)14(12-24-13-6-2-1-3-7-13)18(25-16)19(23)21-10-5-11-22/h1-4,6-9,22H,5,10-12H2,(H,21,23).
What are the key properties of 4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 359.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 78854502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).