4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile

C21H24N2O5S — CID 7992871

IUPAC4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C21H24N2O5S/c1-4-27-21-10-16(11-22)5-6-20(21)28-12-19(24)18-9-14(2)23(15(18)3)17-7-8-29(25,26)13-17/h5-6,9-10,17H,4,7-8,12-13H2,1-3H3/t17-/m1/s1
InChIKeyFNUSGZYZUIZQGC-QGZVFWFLSA-N
MW416.50 g/mol
LogP3.00
Rot. Bonds7

About 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile

4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile (PubChem CID 7992871) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
PubChem CID7992871
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C21H24N2O5S/c1-4-27-21-10-16(11-22)5-6-20(21)28-12-19(24)18-9-14(2)23(15(18)3)17-7-8-29(25,26)13-17/h5-6,9-10,17H,4,7-8,12-13H2,1-3H3/t17-/m1/s1
InChIKeyFNUSGZYZUIZQGC-QGZVFWFLSA-N
XLogP3.00
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 41070256
4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde
CID 8009561
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 42984299
2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7819359
1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 8604729
2-(4-chlorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7816192
4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 42900532
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 26050918
2-(4-cyano-2-ethoxyphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7992960
4-O-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851556
2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8579813
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-yloxyethanone
CID 51914835

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile (CID 7992871) is 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile?
The InChIKey is FNUSGZYZUIZQGC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-4-27-21-10-16(11-22)5-6-20(21)28-12-19(24)18-9-14(2)23(15(18)3)17-7-8-29(25,26)13-17/h5-6,9-10,17H,4,7-8,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile?
4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile has a molecular weight of 416.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 7992871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).