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

C20H22N2O5S — CID 41070256

IUPAC4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C20H22N2O5S/c1-13-8-17(14(2)22(13)16-6-7-28(24,25)12-16)18(23)11-27-19-5-4-15(10-21)9-20(19)26-3/h4-5,8-9,16H,6-7,11-12H2,1-3H3/t16-/m1/s1
InChIKeyWSIMBSQPAKDIKV-MRXNPFEDSA-N
MW402.47 g/mol
LogP2.61
Rot. Bonds6

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

4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile (PubChem CID 41070256) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
PubChem CID41070256
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C20H22N2O5S/c1-13-8-17(14(2)22(13)16-6-7-28(24,25)12-16)18(23)11-27-19-5-4-15(10-21)9-20(19)26-3/h4-5,8-9,16H,6-7,11-12H2,1-3H3/t16-/m1/s1
InChIKeyWSIMBSQPAKDIKV-MRXNPFEDSA-N
XLogP2.61
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.61
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-ethoxybenzonitrile
CID 7992871
2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7819359
2-(4-chlorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7816192
4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 30798448
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-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 46795096
4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 42900532
1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 8604729
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 26050918
4-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 7757289
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 55311274

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-methoxybenzonitrile?
The IUPAC name of 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile (CID 41070256) is 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile is COc1cc(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-methoxybenzonitrile?
The InChIKey is WSIMBSQPAKDIKV-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13-8-17(14(2)22(13)16-6-7-28(24,25)12-16)18(23)11-27-19-5-4-15(10-21)9-20(19)26-3/h4-5,8-9,16H,6-7,11-12H2,1-3H3/t16-/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-methoxybenzonitrile?
4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile has a molecular weight of 402.47 g/mol, XLogP of 2.61, 6 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-methoxybenzonitrile is sourced from PubChem (CID 41070256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).