[(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride

C16H18ClFN2OS — CID 119934470

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride
SMILESCc1cc(C(=O)N2CC[C@H](N)C2)sc1-c1ccc(F)cc1.Cl
InChIInChI=1S/C16H17FN2OS.ClH/c1-10-8-14(16(20)19-7-6-13(18)9-19)21-15(10)11-2-4-12(17)5-3-11;/h2-5,8,13H,6-7,9,18H2,1H3;1H/t13-;/m0./s1
InChIKeyGFGRNTJRRUHXPZ-ZOWNYOTGSA-N
MW340.85 g/mol
LogP3.46
Rot. Bonds2

About [(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride

[(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride (PubChem CID 119934470) has the molecular formula C16H18ClFN2OS and a molecular weight of 340.85 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride
PubChem CID119934470
Molecular FormulaC16H18ClFN2OS
Molecular Weight340.85 g/mol
Exact Mass340.08
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride
SMILESCc1cc(C(=O)N2CC[C@H](N)C2)sc1-c1ccc(F)cc1.Cl
InChIInChI=1S/C16H17FN2OS.ClH/c1-10-8-14(16(20)19-7-6-13(18)9-19)21-15(10)11-2-4-12(17)5-3-11;/h2-5,8,13H,6-7,9,18H2,1H3;1H/t13-;/m0./s1
InChIKeyGFGRNTJRRUHXPZ-ZOWNYOTGSA-N
XLogP3.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminopiperidin-1-yl)-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone
CID 119375812
[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561560
(2R)-4-[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]morpholine-2-carboxamide
CID 95697173
[4-(ethylaminomethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone
CID 119647261
N-(2-aminoethyl)-1-[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119481536
[4-(3-aminopropoxy)piperidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone
CID 119663842
(3S,6R)-6-amino-1-(4-methyl-5-phenylthiophene-2-carbonyl)azepane-3-carboxylic acid;hydrochloride
CID 171711553
N-(4-aminocyclohexyl)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 119477809
(3-aminopiperidin-1-yl)-[5-(4-fluorophenyl)thiophen-2-yl]methanone;hydrochloride
CID 119377231
[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 119409300
[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 167866377
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride (CID 119934470) is [(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride is Cc1cc(C(=O)N2CC[C@H](N)C2)sc1-c1ccc(F)cc1.Cl.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride?
The InChIKey is GFGRNTJRRUHXPZ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H17FN2OS.ClH/c1-10-8-14(16(20)19-7-6-13(18)9-19)21-15(10)11-2-4-12(17)5-3-11;/h2-5,8,13H,6-7,9,18H2,1H3;1H/t13-;/m0./s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride?
[(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[5-(4-fluorophenyl)-4-methylthiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119934470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).