4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde

C21H25NO6S — CID 8009561

IUPAC4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C21H25NO6S/c1-4-27-21-10-16(11-23)5-6-20(21)28-12-19(24)18-9-14(2)22(15(18)3)17-7-8-29(25,26)13-17/h5-6,9-11,17H,4,7-8,12-13H2,1-3H3/t17-/m0/s1
InChIKeyZYQCBRDHKSNQCZ-KRWDZBQOSA-N
MW419.50 g/mol
LogP2.94
Rot. Bonds8

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

4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde (PubChem CID 8009561) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde
PubChem CID8009561
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C21H25NO6S/c1-4-27-21-10-16(11-23)5-6-20(21)28-12-19(24)18-9-14(2)22(15(18)3)17-7-8-29(25,26)13-17/h5-6,9-11,17H,4,7-8,12-13H2,1-3H3/t17-/m0/s1
InChIKeyZYQCBRDHKSNQCZ-KRWDZBQOSA-N
XLogP2.94
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7992871
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 42984299
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-formylbenzoate
CID 7966393
2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7819359
4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 41070256
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
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-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759490
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791055

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde?
The IUPAC name of 4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde (CID 8009561) is 4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde.
What is the SMILES notation for 4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde?
The canonical SMILES for 4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde is CCOc1cc(C=O)ccc1OCC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde?
The InChIKey is ZYQCBRDHKSNQCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-4-27-21-10-16(11-23)5-6-20(21)28-12-19(24)18-9-14(2)22(15(18)3)17-7-8-29(25,26)13-17/h5-6,9-11,17H,4,7-8,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde?
4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde has a molecular weight of 419.50 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-ethoxybenzaldehyde is sourced from PubChem (CID 8009561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).