2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid

C15H24N2O3S — CID 63836800

IUPAC2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCCC(CC)C(C)NC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C15H24N2O3S/c1-6-11(7-2)9(4)16-15(20)17-13-12(14(18)19)8(3)10(5)21-13/h9,11H,6-7H2,1-5H3,(H,18,19)(H2,16,17,20)
InChIKeyYRJJCOAPBPNBEM-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.01
Rot. Bonds6

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

2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 63836800) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID63836800
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCCC(CC)C(C)NC(=O)Nc1sc(C)c(C)c1C(=O)O
InChIInChI=1S/C15H24N2O3S/c1-6-11(7-2)9(4)16-15(20)17-13-12(14(18)19)8(3)10(5)21-13/h9,11H,6-7H2,1-5H3,(H,18,19)(H2,16,17,20)
InChIKeyYRJJCOAPBPNBEM-UHFFFAOYSA-N
XLogP4.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dimethyl-2-(2-methylpentan-3-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114188
2-[(1-carboxy-2-methylpropyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114793
2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylic acid
CID 65048117
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-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 63114330
2-(4-aminobutylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63114273

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid (CID 63836800) is 2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid is CCC(CC)C(C)NC(=O)Nc1sc(C)c(C)c1C(=O)O.
What is the InChIKey of 2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is YRJJCOAPBPNBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-6-11(7-2)9(4)16-15(20)17-13-12(14(18)19)8(3)10(5)21-13/h9,11H,6-7H2,1-5H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid?
2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 312.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpentan-2-ylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 63836800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).