2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one

C20H28N2O2S — CID 10067110

IUPAC2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1CCCc2sc(CC(=O)N3CCCC[C@H]3CN3CCCC3)cc21
InChIInChI=1S/C20H28N2O2S/c23-18-7-5-8-19-17(18)12-16(25-19)13-20(24)22-11-2-1-6-15(22)14-21-9-3-4-10-21/h12,15H,1-11,13-14H2/t15-/m0/s1
InChIKeyKDFBPMHBQZWFDU-HNNXBMFYSA-N
MW360.52 g/mol
LogP3.29
Rot. Bonds4

About 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one

2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 10067110) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID10067110
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESO=C1CCCc2sc(CC(=O)N3CCCC[C@H]3CN3CCCC3)cc21
InChIInChI=1S/C20H28N2O2S/c23-18-7-5-8-19-17(18)12-16(25-19)13-20(24)22-11-2-1-6-15(22)14-21-9-3-4-10-21/h12,15H,1-11,13-14H2/t15-/m0/s1
InChIKeyKDFBPMHBQZWFDU-HNNXBMFYSA-N
XLogP3.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 14810985
4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15132423
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
3-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137150707
6-[2-[2-[[ethyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 85140213
2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 51499509
2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 51504317
2-(4-methoxy-3-methylphenyl)-1-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 46981954
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 14810975
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 51095041
3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120612623

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one (CID 10067110) is 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one is O=C1CCCc2sc(CC(=O)N3CCCC[C@H]3CN3CCCC3)cc21.
What is the InChIKey of 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is KDFBPMHBQZWFDU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c23-18-7-5-8-19-17(18)12-16(25-19)13-20(24)22-11-2-1-6-15(22)14-21-9-3-4-10-21/h12,15H,1-11,13-14H2/t15-/m0/s1.
What are the key properties of 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one?
2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 360.52 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 10067110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).