N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C17H21FN2O2S — CID 119601294

IUPACN-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC2CCCC2CN)sc2cccc(F)c12
InChIInChI=1S/C17H21FN2O2S/c1-22-9-11-15-12(18)5-3-7-14(15)23-16(11)17(21)20-13-6-2-4-10(13)8-19/h3,5,7,10,13H,2,4,6,8-9,19H2,1H3,(H,20,21)
InChIKeyCMZYTCAOIWIRHD-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.04
Rot. Bonds5

About N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 119601294) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID119601294
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC2CCCC2CN)sc2cccc(F)c12
InChIInChI=1S/C17H21FN2O2S/c1-22-9-11-15-12(18)5-3-7-14(15)23-16(11)17(21)20-13-6-2-4-10(13)8-19/h3,5,7,10,13H,2,4,6,8-9,19H2,1H3,(H,20,21)
InChIKeyCMZYTCAOIWIRHD-UHFFFAOYSA-N
XLogP3.04
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(methoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide
CID 119450232
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
CID 86841474
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
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
3-amino-4-fluoro-N-(2-methylcyclopentyl)-1-benzothiophene-2-carboxamide
CID 79510859
4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 102558139
4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
CID 55745574

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 119601294) is N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NC2CCCC2CN)sc2cccc(F)c12.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is CMZYTCAOIWIRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-22-9-11-15-12(18)5-3-7-14(15)23-16(11)17(21)20-13-6-2-4-10(13)8-19/h3,5,7,10,13H,2,4,6,8-9,19H2,1H3,(H,20,21).
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 336.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119601294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).