1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one

C18H25NO3S — CID 136587230

IUPAC1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one
SMILESCCc1ccc(C(C)(C)C(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)cc1
InChIInChI=1S/C18H25NO3S/c1-4-13-5-7-16(8-6-13)18(2,3)17(20)19-9-14-11-23(21,22)12-15(14)10-19/h5-8,14-15H,4,9-12H2,1-3H3/t14-,15+
InChIKeyPSXVJQBHGBCCAU-GASCZTMLSA-N
MW335.47 g/mol
LogP2.03
Rot. Bonds3

About 1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one

1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one (PubChem CID 136587230) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one
PubChem CID136587230
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one
SMILESCCc1ccc(C(C)(C)C(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)cc1
InChIInChI=1S/C18H25NO3S/c1-4-13-5-7-16(8-6-13)18(2,3)17(20)19-9-14-11-23(21,22)12-15(14)10-19/h5-8,14-15H,4,9-12H2,1-3H3/t14-,15+
InChIKeyPSXVJQBHGBCCAU-GASCZTMLSA-N
XLogP2.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one with MolForge

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Related Compounds

2-(4-ethylphenyl)-1-(3-hydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 111824454
1-(4-aminopiperidin-1-yl)-2-(4-ethylphenyl)-2-methylpropan-1-one
CID 119374869
2-(4-ethylphenyl)-2-methyl-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578542
2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
CID 120684662
4-[2-(4-ethylphenyl)-2-methylpropanoyl]morpholine-2-carboxylic acid
CID 119358140
2-(4-aminophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 107220792
2-[[4-[2-(4-ethylphenyl)-2-methylpropanoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 120606955
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 120659330
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one
CID 120656354
1-(3-aminoazetidin-1-yl)-2-methyl-2-phenylpropan-1-one
CID 63753817
1-[2-(4-aminophenyl)-2-methylpropanoyl]azetidine-3-carboxylic acid
CID 80556175
tert-butyl (3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxylate
CID 66592416

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one (CID 136587230) is 1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one is CCc1ccc(C(C)(C)C(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)cc1.
What is the InChIKey of 1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one?
The InChIKey is PSXVJQBHGBCCAU-GASCZTMLSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-4-13-5-7-16(8-6-13)18(2,3)17(20)19-9-14-11-23(21,22)12-15(14)10-19/h5-8,14-15H,4,9-12H2,1-3H3/t14-,15+.
What are the key properties of 1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one?
1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one has a molecular weight of 335.47 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl]-2-(4-ethylphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 136587230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).