[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate

C18H20N2O5S — CID 7776118

IUPAC[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccccn2)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O5S/c1-12-9-15(13(2)20(12)14-6-8-26(23,24)11-14)17(21)10-25-18(22)16-5-3-4-7-19-16/h3-5,7,9,14H,6,8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyVFWXCYJGWAQXAF-AWEZNQCLSA-N
MW376.43 g/mol
LogP1.90
Rot. Bonds5

About [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate

[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 7776118) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
PubChem CID7776118
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccccn2)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H20N2O5S/c1-12-9-15(13(2)20(12)14-6-8-26(23,24)11-14)17(21)10-25-18(22)16-5-3-4-7-19-16/h3-5,7,9,14H,6,8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyVFWXCYJGWAQXAF-AWEZNQCLSA-N
XLogP1.90
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate with MolForge

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Related Compounds

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate
CID 46790349
[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-[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] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026679
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017395
[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] 3-methyl-1,2-oxazole-5-carboxylate
CID 46672341
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-formylbenzoate
CID 7966393
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate
CID 55424839
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860036
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 [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate (CID 7776118) is [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccccn2)c(C)n1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is VFWXCYJGWAQXAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-12-9-15(13(2)20(12)14-6-8-26(23,24)11-14)17(21)10-25-18(22)16-5-3-4-7-19-16/h3-5,7,9,14H,6,8,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of [2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate?
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 1.90, 5 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] pyridine-2-carboxylate is sourced from PubChem (CID 7776118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).