4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid

C18H24N4O5S — CID 135317194

IUPAC4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid
SMILESCc1c(-n2cccn2)sc(NC(=O)NC(C)(C)C(=O)OC(C)(C)C)c1C(=O)O
InChIInChI=1S/C18H24N4O5S/c1-10-11(14(23)24)12(28-13(10)22-9-7-8-19-22)20-16(26)21-18(5,6)15(25)27-17(2,3)4/h7-9H,1-6H3,(H,23,24)(H2,20,21,26)
InChIKeyLLOAUDIWEIWNSJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.18
Rot. Bonds5

About 4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid

4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid (PubChem CID 135317194) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid
PubChem CID135317194
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid
SMILESCc1c(-n2cccn2)sc(NC(=O)NC(C)(C)C(=O)OC(C)(C)C)c1C(=O)O
InChIInChI=1S/C18H24N4O5S/c1-10-11(14(23)24)12(28-13(10)22-9-7-8-19-22)20-16(26)21-18(5,6)15(25)27-17(2,3)4/h7-9H,1-6H3,(H,23,24)(H2,20,21,26)
InChIKeyLLOAUDIWEIWNSJ-UHFFFAOYSA-N
XLogP3.18
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid?
The IUPAC name of 4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid (CID 135317194) is 4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid is Cc1c(-n2cccn2)sc(NC(=O)NC(C)(C)C(=O)OC(C)(C)C)c1C(=O)O.
What is the InChIKey of 4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid?
The InChIKey is LLOAUDIWEIWNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-10-11(14(23)24)12(28-13(10)22-9-7-8-19-22)20-16(26)21-18(5,6)15(25)27-17(2,3)4/h7-9H,1-6H3,(H,23,24)(H2,20,21,26).
What are the key properties of 4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid?
4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid has a molecular weight of 408.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoylamino]-5-pyrazol-1-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 135317194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).