(3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one

C20H21NO2S — CID 6925633

IUPAC(3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one
SMILESCCOc1ccc(N[C@]23SCC(=O)[C@@H]2CCc2ccccc23)cc1
InChIInChI=1S/C20H21NO2S/c1-2-23-16-10-8-15(9-11-16)21-20-17-6-4-3-5-14(17)7-12-18(20)19(22)13-24-20/h3-6,8-11,18,21H,2,7,12-13H2,1H3/t18-,20+/m0/s1
InChIKeyZMLVZLBLPPGPPA-AZUAARDMSA-N
MW339.46 g/mol
LogP4.23
Rot. Bonds4

About (3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one

(3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one (PubChem CID 6925633) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one.

Molecular Properties

Compound Name(3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one
PubChem CID6925633
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name(3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one
SMILESCCOc1ccc(N[C@]23SCC(=O)[C@@H]2CCc2ccccc23)cc1
InChIInChI=1S/C20H21NO2S/c1-2-23-16-10-8-15(9-11-16)21-20-17-6-4-3-5-14(17)7-12-18(20)19(22)13-24-20/h3-6,8-11,18,21H,2,7,12-13H2,1H3/t18-,20+/m0/s1
InChIKeyZMLVZLBLPPGPPA-AZUAARDMSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2,3-dihydro-1H-inden-1-amine
CID 43191383
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601
N-(2,3-dihydro-1H-inden-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 51273592
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 108514454
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 2750923
(1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102344
(1R,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 162812947
3-(4-ethoxyanilino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 109039966
2-[(R)-[2-(4-ethoxyanilino)-2-oxoethyl]sulfinyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 11890821
2-[(R)-[2-(4-ethoxyanilino)-2-oxoethyl]sulfinyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 11890819
(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 136910669

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one?
The IUPAC name of (3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one (CID 6925633) is (3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one.
What is the SMILES notation for (3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one?
The canonical SMILES for (3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one is CCOc1ccc(N[C@]23SCC(=O)[C@@H]2CCc2ccccc23)cc1.
What is the InChIKey of (3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one?
The InChIKey is ZMLVZLBLPPGPPA-AZUAARDMSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-2-23-16-10-8-15(9-11-16)21-20-17-6-4-3-5-14(17)7-12-18(20)19(22)13-24-20/h3-6,8-11,18,21H,2,7,12-13H2,1H3/t18-,20+/m0/s1.
What are the key properties of (3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one?
(3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one has a molecular weight of 339.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-9b-(4-ethoxyanilino)-4,5-dihydro-3aH-benzo[g][1]benzothiol-3-one is sourced from PubChem (CID 6925633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).