2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one

C17H18ClNOS2 — CID 55841008

IUPAC2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(Sc1ccccc1Cl)C(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C17H18ClNOS2/c1-12(22-16-7-3-2-5-14(16)18)17(20)19-9-4-6-15(19)13-8-10-21-11-13/h2-3,5,7-8,10-12,15H,4,6,9H2,1H3
InChIKeyXLXBHHVSRKPXRK-UHFFFAOYSA-N
MW351.92 g/mol
LogP5.25
Rot. Bonds4

About 2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one

2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 55841008) has the molecular formula C17H18ClNOS2 and a molecular weight of 351.92 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
PubChem CID55841008
Molecular FormulaC17H18ClNOS2
Molecular Weight351.92 g/mol
Exact Mass351.05
IUPAC Name2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
SMILESCC(Sc1ccccc1Cl)C(=O)N1CCCC1c1ccsc1
InChIInChI=1S/C17H18ClNOS2/c1-12(22-16-7-3-2-5-14(16)18)17(20)19-9-4-6-15(19)13-8-10-21-11-13/h2-3,5,7-8,10-12,15H,4,6,9H2,1H3
InChIKeyXLXBHHVSRKPXRK-UHFFFAOYSA-N
XLogP5.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.92
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one (CID 55841008) is 2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one is CC(Sc1ccccc1Cl)C(=O)N1CCCC1c1ccsc1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is XLXBHHVSRKPXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS2/c1-12(22-16-7-3-2-5-14(16)18)17(20)19-9-4-6-15(19)13-8-10-21-11-13/h2-3,5,7-8,10-12,15H,4,6,9H2,1H3.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one?
2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 351.92 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 55841008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).