2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C20H22N2O4S — CID 17459420

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CSc1ccc2c(c1)OCCCO2)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C20H22N2O4S/c23-17(14-10-16(21-12-14)20(24)22-6-1-2-7-22)13-27-15-4-5-18-19(11-15)26-9-3-8-25-18/h4-5,10-12,21H,1-3,6-9,13H2
InChIKeySRFRLOXSTJISMR-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.39
Rot. Bonds5

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 17459420) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID17459420
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CSc1ccc2c(c1)OCCCO2)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C20H22N2O4S/c23-17(14-10-16(21-12-14)20(24)22-6-1-2-7-22)13-27-15-4-5-18-19(11-15)26-9-3-8-25-18/h4-5,10-12,21H,1-3,6-9,13H2
InChIKeySRFRLOXSTJISMR-UHFFFAOYSA-N
XLogP3.39
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17414181
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]imidazolidine-2,4-dione
CID 41074540
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetamide
CID 24508656
2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 9011913
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 43067883
1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 55753805
1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 17428503
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one
CID 7652588
2-piperidin-1-ium-1-yl-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 9249698
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
CID 8676248
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 17459420) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is O=C(CSc1ccc2c(c1)OCCCO2)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is SRFRLOXSTJISMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-17(14-10-16(21-12-14)20(24)22-6-1-2-7-22)13-27-15-4-5-18-19(11-15)26-9-3-8-25-18/h4-5,10-12,21H,1-3,6-9,13H2.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 386.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 17459420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).