N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C20H18FNO4S — CID 51205605

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCC2COc3ccccc3O2)sc2cccc(F)c12
InChIInChI=1S/C20H18FNO4S/c1-24-11-13-18-14(21)5-4-8-17(18)27-19(13)20(23)22-9-12-10-25-15-6-2-3-7-16(15)26-12/h2-8,12H,9-11H2,1H3,(H,22,23)
InChIKeyCEYYOVBVIYEAMA-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.76
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 51205605) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID51205605
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCC2COc3ccccc3O2)sc2cccc(F)c12
InChIInChI=1S/C20H18FNO4S/c1-24-11-13-18-14(21)5-4-8-17(18)27-19(13)20(23)22-9-12-10-25-15-6-2-3-7-16(15)26-12/h2-8,12H,9-11H2,1H3,(H,22,23)
InChIKeyCEYYOVBVIYEAMA-UHFFFAOYSA-N
XLogP3.76
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 51212202
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55716873
N-[2-(cyclohexylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71882239
N-(1,3-dihydroisoindol-2-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71907653
tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate
CID 55868004
4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide
CID 27667659
4-fluoro-3-(methoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide
CID 119450232

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 51205605) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCC2COc3ccccc3O2)sc2cccc(F)c12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is CEYYOVBVIYEAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S/c1-24-11-13-18-14(21)5-4-8-17(18)27-19(13)20(23)22-9-12-10-25-15-6-2-3-7-16(15)26-12/h2-8,12H,9-11H2,1H3,(H,22,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 387.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51205605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).