2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

C17H16N2O2S2 — CID 17460219

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCC1c1cccs1
InChIInChI=1S/C17H16N2O2S2/c20-16(19-9-3-6-13(19)15-8-4-10-22-15)11-23-17-18-12-5-1-2-7-14(12)21-17/h1-2,4-5,7-8,10,13H,3,6,9,11H2
InChIKeyZJTOJALFMXCRQA-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.35
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 17460219) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
PubChem CID17460219
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCC1c1cccs1
InChIInChI=1S/C17H16N2O2S2/c20-16(19-9-3-6-13(19)15-8-4-10-22-15)11-23-17-18-12-5-1-2-7-14(12)21-17/h1-2,4-5,7-8,10,13H,3,6,9,11H2
InChIKeyZJTOJALFMXCRQA-UHFFFAOYSA-N
XLogP4.35
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-quinolin-2-ylsulfanyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 40791024
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9361021
2-pyridin-2-ylsulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47110609
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421448
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 90587487
2-(4-nitrophenyl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51152877
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 60574975
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46639860
2-(4-phenylphthalazin-1-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027830
2-(1-methylimidazol-2-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188448
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188521
2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43299583

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone (CID 17460219) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is O=C(CSc1nc2ccccc2o1)N1CCCC1c1cccs1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
The InChIKey is ZJTOJALFMXCRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c20-16(19-9-3-6-13(19)15-8-4-10-22-15)11-23-17-18-12-5-1-2-7-14(12)21-17/h1-2,4-5,7-8,10,13H,3,6,9,11H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 344.46 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 17460219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).