[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate

C27H29NO6S — CID 93253100

IUPAC[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCc1cccc(COc2ccccc2C(=O)OCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C27H29NO6S/c1-18-7-6-8-21(13-18)15-33-26-10-5-4-9-23(26)27(30)34-16-25(29)24-14-19(2)28(20(24)3)22-11-12-35(31,32)17-22/h4-10,13-14,22H,11-12,15-17H2,1-3H3/t22-/m0/s1
InChIKeyGLAWTPPUGUGPTA-QFIPXVFZSA-N
MW495.60 g/mol
LogP4.39
Rot. Bonds8

About [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate

[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate (PubChem CID 93253100) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
PubChem CID93253100
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCc1cccc(COc2ccccc2C(=O)OCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C27H29NO6S/c1-18-7-6-8-21(13-18)15-33-26-10-5-4-9-23(26)27(30)34-16-25(29)24-14-19(2)28(20(24)3)22-11-12-35(31,32)17-22/h4-10,13-14,22H,11-12,15-17H2,1-3H3/t22-/m0/s1
InChIKeyGLAWTPPUGUGPTA-QFIPXVFZSA-N
XLogP4.39
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797675
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 7775591
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 6599751
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776118
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860036
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 46795096
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661852
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 43040881
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate
CID 46790349
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 42984299
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-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-formylbenzoate
CID 7966393

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The IUPAC name of [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate (CID 93253100) is [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate.
What is the SMILES notation for [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The canonical SMILES for [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate is Cc1cccc(COc2ccccc2C(=O)OCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c1.
What is the InChIKey of [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The InChIKey is GLAWTPPUGUGPTA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-18-7-6-8-21(13-18)15-33-26-10-5-4-9-23(26)27(30)34-16-25(29)24-14-19(2)28(20(24)3)22-11-12-35(31,32)17-22/h4-10,13-14,22H,11-12,15-17H2,1-3H3/t22-/m0/s1.
What are the key properties of [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate has a molecular weight of 495.60 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 93253100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).