5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid

C10H15N3O4S — CID 113483228

IUPAC5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(NC(=O)NCCS(C)=O)c(C(=O)O)[nH]1
InChIInChI=1S/C10H15N3O4S/c1-6-5-7(8(12-6)9(14)15)13-10(16)11-3-4-18(2)17/h5,12H,3-4H2,1-2H3,(H,14,15)(H2,11,13,16)
InChIKeyHDWZEVOYWHGPSV-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.52
Rot. Bonds5

About 5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid

5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid (PubChem CID 113483228) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
PubChem CID113483228
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(NC(=O)NCCS(C)=O)c(C(=O)O)[nH]1
InChIInChI=1S/C10H15N3O4S/c1-6-5-7(8(12-6)9(14)15)13-10(16)11-3-4-18(2)17/h5,12H,3-4H2,1-2H3,(H,14,15)(H2,11,13,16)
InChIKeyHDWZEVOYWHGPSV-UHFFFAOYSA-N
XLogP0.52
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483171
3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483206
3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 114248386
5-methyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid
CID 114469346
3-(2-methoxypropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 102699731
5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid
CID 106404755
3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483193
4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480302
4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 114004020
5-methyl-3-(2-methylpentan-3-ylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
CID 113483186
4-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480280
3-(1-methoxypropan-2-ylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483155

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid (CID 113483228) is 5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid is Cc1cc(NC(=O)NCCS(C)=O)c(C(=O)O)[nH]1.
What is the InChIKey of 5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid?
The InChIKey is HDWZEVOYWHGPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-6-5-7(8(12-6)9(14)15)13-10(16)11-3-4-18(2)17/h5,12H,3-4H2,1-2H3,(H,14,15)(H2,11,13,16).
What are the key properties of 5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid?
5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of 0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 113483228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).