4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride

C21H22ClFN2O2S — CID 119554564

IUPAC4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCN(C(=O)c1sc2cccc(F)c2c1COc1ccccc1)C1CCNC1.Cl
InChIInChI=1S/C21H21FN2O2S.ClH/c1-24(14-10-11-23-12-14)21(25)20-16(13-26-15-6-3-2-4-7-15)19-17(22)8-5-9-18(19)27-20;/h2-9,14,23H,10-13H2,1H3;1H
InChIKeyKGKUEHHJHMAATE-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.48
Rot. Bonds5

About 4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride

4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 119554564) has the molecular formula C21H22ClFN2O2S and a molecular weight of 420.94 g/mol. Its IUPAC name is 4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID119554564
Molecular FormulaC21H22ClFN2O2S
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Name4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCN(C(=O)c1sc2cccc(F)c2c1COc1ccccc1)C1CCNC1.Cl
InChIInChI=1S/C21H21FN2O2S.ClH/c1-24(14-10-11-23-12-14)21(25)20-16(13-26-15-6-3-2-4-7-15)19-17(22)8-5-9-18(19)27-20;/h2-9,14,23H,10-13H2,1H3;1H
InChIKeyKGKUEHHJHMAATE-UHFFFAOYSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(methoxymethyl)-N-propyl-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide
CID 119530318
N-(cyclopropylmethyl)-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55545447
N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzofuran-2-carboxamide;hydrochloride
CID 119551177
2-[(4-fluorophenoxy)methyl]-N,4-dimethyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119550008
[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 30700297
4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55974311
4-fluoro-3-(methoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide
CID 119450232
4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one
CID 25482936
N-methyl-2-[(2-phenoxyacetyl)amino]-N-pyrrolidin-3-ylacetamide
CID 119553064
2,3-difluoro-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119554382
2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 119202587
3-methoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 60806673

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of 4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride (CID 119554564) is 4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride is CN(C(=O)c1sc2cccc(F)c2c1COc1ccccc1)C1CCNC1.Cl.
What is the InChIKey of 4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is KGKUEHHJHMAATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S.ClH/c1-24(14-10-11-23-12-14)21(25)20-16(13-26-15-6-3-2-4-7-15)19-17(22)8-5-9-18(19)27-20;/h2-9,14,23H,10-13H2,1H3;1H.
What are the key properties of 4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride?
4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-3-(phenoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 119554564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).