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

C18H24N2O2S — CID 9490040

IUPAC2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide
SMILESNC(=O)CSc1ccccc1C(=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H24N2O2S/c19-17(21)12-23-16-8-4-3-7-15(16)18(22)20-10-9-13-5-1-2-6-14(13)11-20/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H2,19,21)/t13-,14-/m0/s1
InChIKeyLETAKFCQTHMOMC-KBPBESRZSA-N
MW332.47 g/mol
LogP2.92
Rot. Bonds4

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

2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide (PubChem CID 9490040) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide
PubChem CID9490040
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide
SMILESNC(=O)CSc1ccccc1C(=O)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C18H24N2O2S/c19-17(21)12-23-16-8-4-3-7-15(16)18(22)20-10-9-13-5-1-2-6-14(13)11-20/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H2,19,21)/t13-,14-/m0/s1
InChIKeyLETAKFCQTHMOMC-KBPBESRZSA-N
XLogP2.92
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839
(3S,4S)-1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120951941
2-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
CID 9489142
2-[2-[4-(4-chlorophenoxy)piperidine-1-carbonyl]phenyl]sulfanylacetamide
CID 67169214
2-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentylbenzamide
CID 37345038
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone
CID 166391271
2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
CID 51246666
(2S)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 104897194
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 61156147
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 9489927

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide?
The IUPAC name of 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide (CID 9490040) is 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide?
The canonical SMILES for 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide is NC(=O)CSc1ccccc1C(=O)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide?
The InChIKey is LETAKFCQTHMOMC-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24N2O2S/c19-17(21)12-23-16-8-4-3-7-15(16)18(22)20-10-9-13-5-1-2-6-14(13)11-20/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H2,19,21)/t13-,14-/m0/s1.
What are the key properties of 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide?
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide has a molecular weight of 332.47 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 9490040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).