2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C14H21BrN2S — CID 106044065

IUPAC2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESBrc1ccc(CCN2CCCN3CCCC3C2)s1
InChIInChI=1S/C14H21BrN2S/c15-14-5-4-13(18-14)6-10-16-7-2-9-17-8-1-3-12(17)11-16/h4-5,12H,1-3,6-11H2
InChIKeyKPIPWPXKMRLLIR-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.22
Rot. Bonds3

About 2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 106044065) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID106044065
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESBrc1ccc(CCN2CCCN3CCCC3C2)s1
InChIInChI=1S/C14H21BrN2S/c15-14-5-4-13(18-14)6-10-16-7-2-9-17-8-1-3-12(17)11-16/h4-5,12H,1-3,6-11H2
InChIKeyKPIPWPXKMRLLIR-UHFFFAOYSA-N
XLogP3.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(5-chlorothiophen-2-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 106043649
2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938951
2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080
9-[2-(5-bromothiophen-2-yl)ethyl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 106039656
(9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124779737
2-[2-(furan-2-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926000
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(5-bromothiophen-2-yl)ethanone
CID 79942862
2-[2-(4-chlorophenyl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925920
2-(3-bromopropyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151041
N-[[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)thiophen-2-yl]methyl]propan-2-amine
CID 107556740
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(2-bromophenyl)propan-1-amine
CID 63151606
5-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,2,4-oxadiazole
CID 106408828

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 106044065) is 2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Brc1ccc(CCN2CCCN3CCCC3C2)s1.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is KPIPWPXKMRLLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c15-14-5-4-13(18-14)6-10-16-7-2-9-17-8-1-3-12(17)11-16/h4-5,12H,1-3,6-11H2.
What are the key properties of 2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 329.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 106044065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).