[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone

C20H22N2OS — CID 166391271

IUPAC[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone
SMILESNc1ccccc1Sc1ccccc1C(=O)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C20H22N2OS/c21-17-9-2-4-11-19(17)24-18-10-3-1-8-16(18)20(23)22-12-14-6-5-7-15(14)13-22/h1-4,8-11,14-15H,5-7,12-13,21H2/t14-,15+
InChIKeyNTQWERCSLNXQMW-GASCZTMLSA-N
MW338.48 g/mol
LogP4.29
Rot. Bonds3

About [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone

[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone (PubChem CID 166391271) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone
PubChem CID166391271
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone
SMILESNc1ccccc1Sc1ccccc1C(=O)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C20H22N2OS/c21-17-9-2-4-11-19(17)24-18-10-3-1-8-16(18)20(23)22-12-14-6-5-7-15(14)13-22/h1-4,8-11,14-15H,5-7,12-13,21H2/t14-,15+
InChIKeyNTQWERCSLNXQMW-GASCZTMLSA-N
XLogP4.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
2-(2-aminophenyl)sulfanyl-N-cyclopentyl-N-methylbenzamide
CID 166391273
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide
CID 9490040
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2-amino-4-chlorophenyl)methanone
CID 115558668
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenesulfonyl chloride
CID 115559844
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 115561106
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-methylsulfanylphenyl)methanone
CID 102680149
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-fluoro-2-hydrazinylphenyl)methanone
CID 113336142
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,4-dihydroxyphenyl)methanone
CID 103750365
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-amino-4-bromophenyl)methanone
CID 115558697
2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile
CID 1313475

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone?
The IUPAC name of [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone (CID 166391271) is [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone.
What is the SMILES notation for [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone?
The canonical SMILES for [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone is Nc1ccccc1Sc1ccccc1C(=O)N1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone?
The InChIKey is NTQWERCSLNXQMW-GASCZTMLSA-N. The full InChI is InChI=1S/C20H22N2OS/c21-17-9-2-4-11-19(17)24-18-10-3-1-8-16(18)20(23)22-12-14-6-5-7-15(14)13-22/h1-4,8-11,14-15H,5-7,12-13,21H2/t14-,15+.
What are the key properties of [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone?
[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone has a molecular weight of 338.48 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone is sourced from PubChem (CID 166391271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).