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

C18H20N2O3S — CID 9489435

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H20N2O3S/c21-18(19-9-3-5-12-4-1-2-6-15(12)19)17-11-13-10-14(20(22)23)7-8-16(13)24-17/h7-8,10-12,15H,1-6,9H2/t12-,15+/m0/s1
InChIKeyQDANDMZZSCBUGY-SWLSCSKDSA-N
MW344.44 g/mol
LogP4.60
Rot. Bonds2

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

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone (PubChem CID 9489435) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
PubChem CID9489435
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H20N2O3S/c21-18(19-9-3-5-12-4-1-2-6-15(12)19)17-11-13-10-14(20(22)23)7-8-16(13)24-17/h7-8,10-12,15H,1-6,9H2/t12-,15+/m0/s1
InChIKeyQDANDMZZSCBUGY-SWLSCSKDSA-N
XLogP4.60
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone
CID 65319042
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
6-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122114433
CID 131866422
CID 131866422
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120658742
3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 5006569
(4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
CID 46533962
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
(2-hydroxy-4-nitrophenyl)-(6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl)methanone
CID 86798356
(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996833

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone (CID 9489435) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone is O=C(c1cc2cc([N+](=O)[O-])ccc2s1)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]-(5-nitro-1-benzothiophen-2-yl)methanone?
The InChIKey is QDANDMZZSCBUGY-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-18(19-9-3-5-12-4-1-2-6-15(12)19)17-11-13-10-14(20(22)23)7-8-16(13)24-17/h7-8,10-12,15H,1-6,9H2/t12-,15+/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone has a molecular weight of 344.44 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(5-nitro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 9489435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).