(3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone

C20H27NOS — CID 166224667

IUPAC(3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)N1CC(c2ccccc2)C2CCCCC21
InChIInChI=1S/C20H27NOS/c22-20(16-10-12-23-13-11-16)21-14-18(15-6-2-1-3-7-15)17-8-4-5-9-19(17)21/h1-3,6-7,16-19H,4-5,8-14H2
InChIKeyZGQBIRBLXMFVBD-UHFFFAOYSA-N
MW329.51 g/mol
LogP4.31
Rot. Bonds2

About (3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone

(3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone (PubChem CID 166224667) has the molecular formula C20H27NOS and a molecular weight of 329.51 g/mol. Its IUPAC name is (3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone.

Molecular Properties

Compound Name(3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone
PubChem CID166224667
Molecular FormulaC20H27NOS
Molecular Weight329.51 g/mol
Exact Mass329.18
IUPAC Name(3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)N1CC(c2ccccc2)C2CCCCC21
InChIInChI=1S/C20H27NOS/c22-20(16-10-12-23-13-11-16)21-14-18(15-6-2-1-3-7-15)17-8-4-5-9-19(17)21/h1-3,6-7,16-19H,4-5,8-14H2
InChIKeyZGQBIRBLXMFVBD-UHFFFAOYSA-N
XLogP4.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone
CID 124736634
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120750026
1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
CID 110124552
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120745667
[(4S,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-morpholin-3-yl]methanone
CID 143724846
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
3-[2-oxo-2-(3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)ethyl]-3H-2-benzofuran-1-one
CID 154836298
cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone
CID 171679767
1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
CID 92583643
6-(3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 154836302
imidazo[1,5-a]pyrimidin-6-yl-(4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 143724923
4-methyl-7-(3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl)-1H-quinolin-2-one
CID 154837875

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone?
The IUPAC name of (3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone (CID 166224667) is (3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone.
What is the SMILES notation for (3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone?
The canonical SMILES for (3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone is O=C(C1CCSCC1)N1CC(c2ccccc2)C2CCCCC21.
What is the InChIKey of (3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone?
The InChIKey is ZGQBIRBLXMFVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NOS/c22-20(16-10-12-23-13-11-16)21-14-18(15-6-2-1-3-7-15)17-8-4-5-9-19(17)21/h1-3,6-7,16-19H,4-5,8-14H2.
What are the key properties of (3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone?
(3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone has a molecular weight of 329.51 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone is sourced from PubChem (CID 166224667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).