3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one

C18H21NO2S — CID 51550752

IUPAC3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C18H21NO2S/c1-21-15-9-6-14(7-10-15)8-11-18(20)19-12-2-4-16(19)17-5-3-13-22-17/h3,5-7,9-10,13,16H,2,4,8,11-12H2,1H3/t16-/m0/s1
InChIKeyLSPVZPCTOCXURP-INIZCTEOSA-N
MW315.44 g/mol
LogP4.05
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 51550752) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
PubChem CID51550752
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C18H21NO2S/c1-21-15-9-6-14(7-10-15)8-11-18(20)19-12-2-4-16(19)17-5-3-13-22-17/h3,5-7,9-10,13,16H,2,4,8,11-12H2,1H3/t16-/m0/s1
InChIKeyLSPVZPCTOCXURP-INIZCTEOSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one (CID 51550752) is 3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCC[C@H]2c2cccs2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is LSPVZPCTOCXURP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-21-15-9-6-14(7-10-15)8-11-18(20)19-12-2-4-16(19)17-5-3-13-22-17/h3,5-7,9-10,13,16H,2,4,8,11-12H2,1H3/t16-/m0/s1.
What are the key properties of 3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 315.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 51550752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).