2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C18H19BrN2O2S — CID 55436712

IUPAC2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CSCc1ccccc1Br)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H19BrN2O2S/c19-15-6-2-1-5-13(15)11-24-12-17(22)14-9-16(20-10-14)18(23)21-7-3-4-8-21/h1-2,5-6,9-10,20H,3-4,7-8,11-12H2
InChIKeyJREDNBOIHQEFKY-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.13
Rot. Bonds6

About 2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 55436712) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID55436712
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CSCc1ccccc1Br)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H19BrN2O2S/c19-15-6-2-1-5-13(15)11-24-12-17(22)14-9-16(20-10-14)18(23)21-7-3-4-8-21/h1-2,5-6,9-10,20H,3-4,7-8,11-12H2
InChIKeyJREDNBOIHQEFKY-UHFFFAOYSA-N
XLogP4.13
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate
CID 40755229
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-(2-fluorophenyl)acetate
CID 27277776
benzhydryl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]azanium
CID 9445986
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17443156
2-(4-phenylpiperazin-1-ium-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 9250313
1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 51073647
2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 24664906
2-(1-adamantylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 9478177
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-(2-chlorophenoxy)acetate
CID 27237169
2-(4-benzoylpiperidin-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 33214961
2-piperidin-1-ium-1-yl-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 9249698
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 40739487

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 55436712) is 2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is O=C(CSCc1ccccc1Br)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is JREDNBOIHQEFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c19-15-6-2-1-5-13(15)11-24-12-17(22)14-9-16(20-10-14)18(23)21-7-3-4-8-21/h1-2,5-6,9-10,20H,3-4,7-8,11-12H2.
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 407.33 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 55436712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).