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

C13H18N2O5S — CID 17426023

IUPACmethyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NC2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H18N2O5S/c1-7-10(13(17)20-3)8(2)14-11(7)12(16)15-9-4-5-21(18,19)6-9/h9,14H,4-6H2,1-3H3,(H,15,16)
InChIKeyOIQYDAVBDYALKB-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.34
Rot. Bonds3

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

methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 17426023) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID17426023
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NC2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H18N2O5S/c1-7-10(13(17)20-3)8(2)14-11(7)12(16)15-9-4-5-21(18,19)6-9/h9,14H,4-6H2,1-3H3,(H,15,16)
InChIKeyOIQYDAVBDYALKB-UHFFFAOYSA-N
XLogP0.34
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

propan-2-yl 5-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27710532
4-O-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3634397
2-methoxyethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46488566
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 52512547
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
CID 46560159
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
methyl 2,4-dimethyl-5-[[(3R)-3-methyloxolan-3-yl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 97065048
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
methyl 5-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16574247
methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34792973
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiophene-2-carboxamide
CID 30789391

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 17426023) is methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)NC2CCS(=O)(=O)C2)c1C.
What is the InChIKey of methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OIQYDAVBDYALKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-7-10(13(17)20-3)8(2)14-11(7)12(16)15-9-4-5-21(18,19)6-9/h9,14H,4-6H2,1-3H3,(H,15,16).
What are the key properties of methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1,1-dioxothiolan-3-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17426023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).