[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone

C13H16Br2N2OS — CID 107963486

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)c3cc(Br)sc3Br)C[C@@H]2C1
InChIInChI=1S/C13H16Br2N2OS/c14-11-4-10(12(15)19-11)13(18)17-5-7-1-2-9(16)3-8(7)6-17/h4,7-9H,1-3,5-6,16H2/t7-,8+,9?/m1/s1
InChIKeyQFIQOJLHIBTZIX-WGTSGOJVSA-N
MW408.16 g/mol
LogP3.47
Rot. Bonds1

About [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone (PubChem CID 107963486) has the molecular formula C13H16Br2N2OS and a molecular weight of 408.16 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone
PubChem CID107963486
Molecular FormulaC13H16Br2N2OS
Molecular Weight408.16 g/mol
Exact Mass405.94
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)c3cc(Br)sc3Br)C[C@@H]2C1
InChIInChI=1S/C13H16Br2N2OS/c14-11-4-10(12(15)19-11)13(18)17-5-7-1-2-9(16)3-8(7)6-17/h4,7-9H,1-3,5-6,16H2/t7-,8+,9?/m1/s1
InChIKeyQFIQOJLHIBTZIX-WGTSGOJVSA-N
XLogP3.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.16
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-bromo-2-fluorophenyl)methanone
CID 43596086
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
CID 120656350
(3-amino-4-methylpyrrolidin-1-yl)-(2,5-dibromothiophen-3-yl)methanone
CID 107963765
(2,5-dibromothiophen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103745564
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-chlorofuran-3-yl)methanone
CID 106688428
[3-(aminomethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 103805957
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone
CID 62660368
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62503543
5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione
CID 43596052
(2,5-dibromothiophen-3-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 103878368
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 43596244
[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021489

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone (CID 107963486) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone is NC1CC[C@@H]2CN(C(=O)c3cc(Br)sc3Br)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone?
The InChIKey is QFIQOJLHIBTZIX-WGTSGOJVSA-N. The full InChI is InChI=1S/C13H16Br2N2OS/c14-11-4-10(12(15)19-11)13(18)17-5-7-1-2-9(16)3-8(7)6-17/h4,7-9H,1-3,5-6,16H2/t7-,8+,9?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone has a molecular weight of 408.16 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,5-dibromothiophen-3-yl)methanone is sourced from PubChem (CID 107963486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).