2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid

C14H22N2O3S — CID 63114046

IUPAC2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCCC(C)N(CC)C(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-6-8(3)16(7-2)14(19)15-12-11(13(17)18)9(4)10(5)20-12/h8H,6-7H2,1-5H3,(H,15,19)(H,17,18)
InChIKeyNYBIPSZUVCIDHU-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.72
Rot. Bonds5

About 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid

2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 63114046) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID63114046
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCCC(C)N(CC)C(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-6-8(3)16(7-2)14(19)15-12-11(13(17)18)9(4)10(5)20-12/h8H,6-7H2,1-5H3,(H,15,19)(H,17,18)
InChIKeyNYBIPSZUVCIDHU-UHFFFAOYSA-N
XLogP3.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114330
4,5-dimethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylic acid
CID 114873583
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63228223
4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114188
2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63836800
2-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114662
2-[[2-[acetyl(methyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 43356725
4,5-dimethyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]thiophene-3-carboxylic acid
CID 63858985
2-[(3-ethylthiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 61389412
2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114793
2-[(2-methoxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777210
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114088

Frequently Asked Questions

What is the IUPAC name of 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid (CID 63114046) is 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid is CCC(C)N(CC)C(=O)Nc1sc(C)c(C)c1C(=O)O.
What is the InChIKey of 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is NYBIPSZUVCIDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-6-8(3)16(7-2)14(19)15-12-11(13(17)18)9(4)10(5)20-12/h8H,6-7H2,1-5H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 298.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63114046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).