3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid

C13H18N2O4S — CID 66250926

IUPAC3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)NCCc1cccs1
InChIInChI=1S/C13H18N2O4S/c1-13(11(16)17)8-19-7-10(13)15-12(18)14-5-4-9-3-2-6-20-9/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyIRJXNZRREUJLJW-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.08
Rot. Bonds5

About 3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid

3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 66250926) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID66250926
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)NCCc1cccs1
InChIInChI=1S/C13H18N2O4S/c1-13(11(16)17)8-19-7-10(13)15-12(18)14-5-4-9-3-2-6-20-9/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyIRJXNZRREUJLJW-UHFFFAOYSA-N
XLogP1.08
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66250152
3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66249390
3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66250953
3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid
CID 66249495
3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 79359495
1-(4-amino-3-methyloxolan-3-yl)-3-thiophen-2-ylpropan-1-one
CID 116563126
3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 114469245
1-(2,3-dihydro-1H-inden-2-yl)-3-(2-thiophen-2-ylethyl)urea
CID 3496710
3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 114187962
4-[(3-chlorothiophene-2-carbonyl)amino]-3-methyloxolane-3-carboxylic acid
CID 80644457
1-(oxolan-2-yl)-3-(2-thiophen-2-ylethyl)urea
CID 110706626
1-(2-thiophen-2-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61191882

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid (CID 66250926) is 3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)NCCc1cccs1.
What is the InChIKey of 3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is IRJXNZRREUJLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(11(16)17)8-19-7-10(13)15-12(18)14-5-4-9-3-2-6-20-9/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid?
3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66250926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).