4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one

C23H33NO3S — CID 69051130

IUPAC4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
SMILESCC(C)CC(SCc1ccc(C(C)(C)C)cc1)C(=O)N1CCC2OCC(=O)C21
InChIInChI=1S/C23H33NO3S/c1-15(2)12-20(22(26)24-11-10-19-21(24)18(25)13-27-19)28-14-16-6-8-17(9-7-16)23(3,4)5/h6-9,15,19-21H,10-14H2,1-5H3
InChIKeyUHUHWHOCWWMSGX-UHFFFAOYSA-N
MW403.59 g/mol
LogP4.20
Rot. Bonds6

About 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one

4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one (PubChem CID 69051130) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one.

Molecular Properties

Compound Name4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
PubChem CID69051130
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC Name4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
SMILESCC(C)CC(SCc1ccc(C(C)(C)C)cc1)C(=O)N1CCC2OCC(=O)C21
InChIInChI=1S/C23H33NO3S/c1-15(2)12-20(22(26)24-11-10-19-21(24)18(25)13-27-19)28-14-16-6-8-17(9-7-16)23(3,4)5/h6-9,15,19-21H,10-14H2,1-5H3
InChIKeyUHUHWHOCWWMSGX-UHFFFAOYSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS)-4-[1-[(4-tert-butylphenyl)methylsulfanyl]-2-propan-2-ylcyclopropanecarbonyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
CID 163858075
N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-tert-butylbenzamide
CID 69374333
4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide
CID 69374920
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide;methane;sulfane
CID 158790317
4-(2-amino-4,4-dimethylpentanoyl)-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
CID 69374831
4-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
CID 69310345
4-methoxy-N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]benzamide
CID 69373523
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane
CID 159738345
N-[4-methyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)pentan-2-yl]-4-(trifluoromethyl)benzamide
CID 69052038
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]thiophene-3-carboxamide
CID 163431387
4-(2-amino-3-benzylsulfanylpropanoyl)-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-3-one
CID 69310349
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
CID 68682366

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one?
The IUPAC name of 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one (CID 69051130) is 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one.
What is the SMILES notation for 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one?
The canonical SMILES for 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one is CC(C)CC(SCc1ccc(C(C)(C)C)cc1)C(=O)N1CCC2OCC(=O)C21.
What is the InChIKey of 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one?
The InChIKey is UHUHWHOCWWMSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-15(2)12-20(22(26)24-11-10-19-21(24)18(25)13-27-19)28-14-16-6-8-17(9-7-16)23(3,4)5/h6-9,15,19-21H,10-14H2,1-5H3.
What are the key properties of 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one?
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one has a molecular weight of 403.59 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-methylpentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one is sourced from PubChem (CID 69051130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).