[(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone

C20H22ClNOS — CID 6551618

IUPAC[(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[C@@]2(Cl)CCCC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C20H22ClNOS/c21-20-11-5-4-9-16(20)18(15-7-2-1-3-8-15)22(13-12-20)19(23)17-10-6-14-24-17/h1-3,6-8,10,14,16,18H,4-5,9,11-13H2/t16-,18+,20-/m0/s1
InChIKeyMBIDDUUZOZSLPT-HQRMLTQVSA-N
MW359.92 g/mol
LogP5.50
Rot. Bonds2

About [(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone

[(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone (PubChem CID 6551618) has the molecular formula C20H22ClNOS and a molecular weight of 359.92 g/mol. Its IUPAC name is [(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
PubChem CID6551618
Molecular FormulaC20H22ClNOS
Molecular Weight359.92 g/mol
Exact Mass359.11
IUPAC Name[(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[C@@]2(Cl)CCCC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C20H22ClNOS/c21-20-11-5-4-9-16(20)18(15-7-2-1-3-8-15)22(13-12-20)19(23)17-10-6-14-24-17/h1-3,6-8,10,14,16,18H,4-5,9,11-13H2/t16-,18+,20-/m0/s1
InChIKeyMBIDDUUZOZSLPT-HQRMLTQVSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.92
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 98309746
[(1S,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 42504601
[(1R,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
CID 7215497
[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
CID 7613683
(4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone
CID 4677807
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
(1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 7273353
1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 5338445
(3-phenylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 2908197
[(3R)-3-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 740549
(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 11889048
[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 29348207

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone (CID 6551618) is [(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC[C@@]2(Cl)CCCC[C@H]2[C@H]1c1ccccc1.
What is the InChIKey of [(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone?
The InChIKey is MBIDDUUZOZSLPT-HQRMLTQVSA-N. The full InChI is InChI=1S/C20H22ClNOS/c21-20-11-5-4-9-16(20)18(15-7-2-1-3-8-15)22(13-12-20)19(23)17-10-6-14-24-17/h1-3,6-8,10,14,16,18H,4-5,9,11-13H2/t16-,18+,20-/m0/s1.
What are the key properties of [(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone?
[(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone has a molecular weight of 359.92 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 6551618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).