methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C15H22N2O5S — CID 46559038

IUPACmethyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1C(=O)OC
InChIInChI=1S/C15H22N2O5S/c1-5-11-12(15(19)22-4)9(2)13(16-11)14(18)17(3)10-6-7-23(20,21)8-10/h10,16H,5-8H2,1-4H3
InChIKeyRIYDWNHNXKWKRV-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.93
Rot. Bonds4

About methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 46559038) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID46559038
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1C(=O)OC
InChIInChI=1S/C15H22N2O5S/c1-5-11-12(15(19)22-4)9(2)13(16-11)14(18)17(3)10-6-7-23(20,21)8-10/h10,16H,5-8H2,1-4H3
InChIKeyRIYDWNHNXKWKRV-UHFFFAOYSA-N
XLogP0.93
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-(dipropylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 36679757
methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 52512547
4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide
CID 94171292
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
methyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 31448998
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31832696
methyl 5-(1-cyclopropylethylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 47123942
methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17426023
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-(1,1-dioxothiolan-3-yl)-5-ethyl-N-methyl-1H-pyrazole-3-carboxamide
CID 146124038

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 46559038) is methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is RIYDWNHNXKWKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-5-11-12(15(19)22-4)9(2)13(16-11)14(18)17(3)10-6-7-23(20,21)8-10/h10,16H,5-8H2,1-4H3.
What are the key properties of methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46559038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).