[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone

C14H17Br2NOS — CID 51534111

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H17Br2NOS/c15-10-8-12(19-13(10)16)14(18)17-7-3-5-9-4-1-2-6-11(9)17/h8-9,11H,1-7H2/t9-,11+/m0/s1
InChIKeyOUJQOLAZIPVBIK-GXSJLCMTSA-N
MW407.17 g/mol
LogP5.07
Rot. Bonds1

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone (PubChem CID 51534111) has the molecular formula C14H17Br2NOS and a molecular weight of 407.17 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
PubChem CID51534111
Molecular FormulaC14H17Br2NOS
Molecular Weight407.17 g/mol
Exact Mass404.94
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H17Br2NOS/c15-10-8-12(19-13(10)16)14(18)17-7-3-5-9-4-1-2-6-11(9)17/h8-9,11H,1-7H2/t9-,11+/m0/s1
InChIKeyOUJQOLAZIPVBIK-GXSJLCMTSA-N
XLogP5.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.17
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone with MolForge

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Related Compounds

(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409173
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone
CID 60630423
(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42932859
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 66849695
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromo-5-sulfanylphenyl)methanone
CID 107036666
3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid
CID 62217815
(4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 80537519
(4-bromo-1-methylpyrrol-2-yl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 61244728
(4,5-dibromothiophen-2-yl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 80534413
1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55600496
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone
CID 81109880
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone (CID 51534111) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone is O=C(c1cc(Br)c(Br)s1)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone?
The InChIKey is OUJQOLAZIPVBIK-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H17Br2NOS/c15-10-8-12(19-13(10)16)14(18)17-7-3-5-9-4-1-2-6-11(9)17/h8-9,11H,1-7H2/t9-,11+/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone has a molecular weight of 407.17 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone is sourced from PubChem (CID 51534111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).