[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone

C21H23NO2S — CID 9489927

IUPAC[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1ccccc1C(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H23NO2S/c23-20(19-10-5-13-25-19)17-8-3-4-9-18(17)21(24)22-12-11-15-6-1-2-7-16(15)14-22/h3-5,8-10,13,15-16H,1-2,6-7,11-12,14H2/t15-,16-/m1/s1
InChIKeyDSJOTQFOLJTQEO-HZPDHXFCSA-N
MW353.49 g/mol
LogP4.63
Rot. Bonds3

About [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone

[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone (PubChem CID 9489927) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone
PubChem CID9489927
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1ccccc1C(=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H23NO2S/c23-20(19-10-5-13-25-19)17-8-3-4-9-18(17)21(24)22-12-11-15-6-1-2-7-16(15)14-22/h3-5,8-10,13,15-16H,1-2,6-7,11-12,14H2/t15-,16-/m1/s1
InChIKeyDSJOTQFOLJTQEO-HZPDHXFCSA-N
XLogP4.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 8732831
[2-(3-methylpiperazine-1-carbonyl)phenyl]-thiophen-2-ylmethanone;hydrochloride
CID 119579880
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844
[2-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-thiophen-2-ylmethanone;hydrochloride
CID 119398089
(2R)-4-[2-(thiophene-2-carbonyl)benzoyl]morpholine-2-carboxylic acid
CID 125152797
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide
CID 8732814
N-cyclopropyl-2-[4-[2-(thiophene-2-carbonyl)benzoyl]piperazin-1-yl]acetamide
CID 51206929
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
CID 43228957
[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-thiophen-2-ylmethanone
CID 55677746
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 62947421
(3-phenylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 2908197

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone?
The IUPAC name of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone (CID 9489927) is [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone is O=C(c1cccs1)c1ccccc1C(=O)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone?
The InChIKey is DSJOTQFOLJTQEO-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H23NO2S/c23-20(19-10-5-13-25-19)17-8-3-4-9-18(17)21(24)22-12-11-15-6-1-2-7-16(15)14-22/h3-5,8-10,13,15-16H,1-2,6-7,11-12,14H2/t15-,16-/m1/s1.
What are the key properties of [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone?
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone has a molecular weight of 353.49 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 9489927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).