2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone

C21H26N2O2S — CID 70723093

IUPAC2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1cc(CC(=O)N2C[C@@H](N(C)C)[C@H](c3ccc(C)cc3)C2)cs1
InChIInChI=1S/C21H26N2O2S/c1-14-5-7-17(8-6-14)18-11-23(12-19(18)22(3)4)21(25)10-16-9-20(15(2)24)26-13-16/h5-9,13,18-19H,10-12H2,1-4H3/t18-,19+/m0/s1
InChIKeyZLYGUPISBPMADI-RBUKOAKNSA-N
MW370.52 g/mol
LogP3.36
Rot. Bonds5

About 2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone

2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 70723093) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
PubChem CID70723093
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)c1cc(CC(=O)N2C[C@@H](N(C)C)[C@H](c3ccc(C)cc3)C2)cs1
InChIInChI=1S/C21H26N2O2S/c1-14-5-7-17(8-6-14)18-11-23(12-19(18)22(3)4)21(25)10-16-9-20(15(2)24)26-13-16/h5-9,13,18-19H,10-12H2,1-4H3/t18-,19+/m0/s1
InChIKeyZLYGUPISBPMADI-RBUKOAKNSA-N
XLogP3.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 156604026
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone
CID 72929443
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one
CID 91940500
2-(5-acetylthiophen-3-yl)-1-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]ethanone
CID 74243874
1-[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 156606635
2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 72903039
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 70748789
(3S,4R)-3-(dimethylamino)-N-ethyl-4-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 70761953
1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 164633120
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 70745019
cyclohexyl-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 70785544
2-(5-acetylthiophen-3-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 74247158

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone (CID 70723093) is 2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone is CC(=O)c1cc(CC(=O)N2C[C@@H](N(C)C)[C@H](c3ccc(C)cc3)C2)cs1.
What is the InChIKey of 2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZLYGUPISBPMADI-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-14-5-7-17(8-6-14)18-11-23(12-19(18)22(3)4)21(25)10-16-9-20(15(2)24)26-13-16/h5-9,13,18-19H,10-12H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of 2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone?
2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 370.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70723093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).