4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid

C13H17NO4S — CID 55047609

IUPAC4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)C2CCCCO2)c(C(=O)O)c1C
InChIInChI=1S/C13H17NO4S/c1-7-8(2)19-12(10(7)13(16)17)14-11(15)9-5-3-4-6-18-9/h9H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLFXSIQNBEGUUET-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.57
Rot. Bonds3

About 4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid

4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 55047609) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID55047609
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)C2CCCCO2)c(C(=O)O)c1C
InChIInChI=1S/C13H17NO4S/c1-7-8(2)19-12(10(7)13(16)17)14-11(15)9-5-3-4-6-18-9/h9H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLFXSIQNBEGUUET-UHFFFAOYSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl-2-[[(2S)-oxolane-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 28858400
dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 2862167
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)oxolane-2-carboxamide
CID 2970640
ethyl 5-carbamoyl-4-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 2932484
ethyl 4-carbamoyl-3-methyl-5-[[(2R)-oxolane-2-carbonyl]amino]thiophene-2-carboxylate
CID 1221817
ethyl 5-carbamoyl-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 897989
4,5-dimethyl-2-[[methyl-(2-methyloxolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 82731124
2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114078
5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62214026
methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 45154360
(2R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 1086842
4,5-dimethyl-2-(morpholin-4-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 83026574

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid (CID 55047609) is 4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid is Cc1sc(NC(=O)C2CCCCO2)c(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is LFXSIQNBEGUUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-7-8(2)19-12(10(7)13(16)17)14-11(15)9-5-3-4-6-18-9/h9H,3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid?
4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(oxane-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 55047609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).