[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone

C18H22N2OS2 — CID 119540166

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
SMILESCNCC1CCN(C(=O)c2ccccc2SCc2cccs2)C1
InChIInChI=1S/C18H22N2OS2/c1-19-11-14-8-9-20(12-14)18(21)16-6-2-3-7-17(16)23-13-15-5-4-10-22-15/h2-7,10,14,19H,8-9,11-13H2,1H3
InChIKeyJIHTXOTYBZNOET-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.72
Rot. Bonds6

About [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone

[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone (PubChem CID 119540166) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
PubChem CID119540166
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
SMILESCNCC1CCN(C(=O)c2ccccc2SCc2cccs2)C1
InChIInChI=1S/C18H22N2OS2/c1-19-11-14-8-9-20(12-14)18(21)16-6-2-3-7-17(16)23-13-15-5-4-10-22-15/h2-7,10,14,19H,8-9,11-13H2,1H3
InChIKeyJIHTXOTYBZNOET-UHFFFAOYSA-N
XLogP3.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541145
(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 119113694
[3-(methylaminomethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 63263775
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119541022
N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide
CID 119540040
[3-(methylaminomethyl)piperidin-1-yl]-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone
CID 119396598
(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 30832846
(3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120978747
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone;hydrochloride
CID 120810274
1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119416113
(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone
CID 38388557
[2-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-thiophen-2-ylmethanone;hydrochloride
CID 119398089

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone (CID 119540166) is [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone is CNCC1CCN(C(=O)c2ccccc2SCc2cccs2)C1.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is JIHTXOTYBZNOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-19-11-14-8-9-20(12-14)18(21)16-6-2-3-7-17(16)23-13-15-5-4-10-22-15/h2-7,10,14,19H,8-9,11-13H2,1H3.
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone?
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone has a molecular weight of 346.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 119540166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).