2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid

C13H18N2O3S — CID 63114078

IUPAC2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NCC2CCC2)c(C(=O)O)c1C
InChIInChI=1S/C13H18N2O3S/c1-7-8(2)19-11(10(7)12(16)17)15-13(18)14-6-9-4-3-5-9/h9H,3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyXEEQQHWURRWUHJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.98
Rot. Bonds4

About 2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid

2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 63114078) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID63114078
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)NCC2CCC2)c(C(=O)O)c1C
InChIInChI=1S/C13H18N2O3S/c1-7-8(2)19-11(10(7)12(16)17)15-13(18)14-6-9-4-3-5-9/h9H,3-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyXEEQQHWURRWUHJ-UHFFFAOYSA-N
XLogP2.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dimethyl-2-[(3-methylcyclopentyl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 107414198
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114088
4,5-dimethyl-2-(methylcarbamoylamino)thiophene-3-carboxylic acid
CID 55219459
2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114240
2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114273
4,5-dimethyl-2-[(1-methylpiperidin-4-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113965
4,5-dimethyl-2-(pent-3-ynylcarbamoylamino)thiophene-3-carboxylic acid
CID 116644675
ethyl 2-[(2-cyclobutylacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 103714168
2-[(3-hydroxy-4-methoxybutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 106248370
4,5-dimethyl-2-[[(2S)-oxolane-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 28858400
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 107866412
4,5-dimethyl-2-(3-sulfamoylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114718

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid (CID 63114078) is 2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid is Cc1sc(NC(=O)NCC2CCC2)c(C(=O)O)c1C.
What is the InChIKey of 2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is XEEQQHWURRWUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-7-8(2)19-11(10(7)12(16)17)15-13(18)14-6-9-4-3-5-9/h9H,3-6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63114078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).