4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid

C14H22N2O3S — CID 63114188

IUPAC4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCCC(NC(=O)Nc1sc(C)c(C)c1C(=O)O)C(C)C
InChIInChI=1S/C14H22N2O3S/c1-6-10(7(2)3)15-14(19)16-12-11(13(17)18)8(4)9(5)20-12/h7,10H,6H2,1-5H3,(H,17,18)(H2,15,16,19)
InChIKeyBBFUBHBGMGAJBG-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.62
Rot. Bonds5

About 4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid

4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid (PubChem CID 63114188) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid
PubChem CID63114188
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCCC(NC(=O)Nc1sc(C)c(C)c1C(=O)O)C(C)C
InChIInChI=1S/C14H22N2O3S/c1-6-10(7(2)3)15-14(19)16-12-11(13(17)18)8(4)9(5)20-12/h7,10H,6H2,1-5H3,(H,17,18)(H2,15,16,19)
InChIKeyBBFUBHBGMGAJBG-UHFFFAOYSA-N
XLogP3.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 65048117
2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63836800
2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114793
4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid
CID 114873583
4,5-dimethyl-2-(methylcarbamoylamino)thiophene-3-carboxylic acid
CID 55219459
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114046
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 107854026
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 107866412
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114088
2-(2-methoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63113507
2-[(4-methoxy-4-oxobutyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114240
2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114330

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid (CID 63114188) is 4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid is CCC(NC(=O)Nc1sc(C)c(C)c1C(=O)O)C(C)C.
What is the InChIKey of 4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid?
The InChIKey is BBFUBHBGMGAJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-6-10(7(2)3)15-14(19)16-12-11(13(17)18)8(4)9(5)20-12/h7,10H,6H2,1-5H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid?
4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid has a molecular weight of 298.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 63114188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).