3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone

C18H19NO3S — CID 51948024

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCC[C@H]1c1ccsc1
InChIInChI=1S/C18H19NO3S/c20-18(19-7-1-3-15(19)14-6-10-23-12-14)13-4-5-16-17(11-13)22-9-2-8-21-16/h4-6,10-12,15H,1-3,7-9H2/t15-/m0/s1
InChIKeyPGRHNUQERLVNNH-HNNXBMFYSA-N
MW329.42 g/mol
LogP3.89
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 51948024) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
PubChem CID51948024
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCC[C@H]1c1ccsc1
InChIInChI=1S/C18H19NO3S/c20-18(19-7-1-3-15(19)14-6-10-23-12-14)13-4-5-16-17(11-13)22-9-2-8-21-16/h4-6,10-12,15H,1-3,7-9H2/t15-/m0/s1
InChIKeyPGRHNUQERLVNNH-HNNXBMFYSA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1-benzofuran-5-yl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948031
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94866932
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
(4-bromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 42961741
phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024
(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 107980311
(3-chlorophenyl)-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51728774
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 36671251
5-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701017
(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 47040047
[3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 71941539

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 51948024) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone is O=C(c1ccc2c(c1)OCCCO2)N1CCC[C@H]1c1ccsc1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is PGRHNUQERLVNNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(19-7-1-3-15(19)14-6-10-23-12-14)13-4-5-16-17(11-13)22-9-2-8-21-16/h4-6,10-12,15H,1-3,7-9H2/t15-/m0/s1.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 329.42 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 51948024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).