5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid

C13H17NO5S — CID 54425267

IUPAC5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
SMILESCC(=O)Nc1sc(C(=O)O)c(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO5S/c1-6-8(12(18)19-13(3,4)5)10(14-7(2)15)20-9(6)11(16)17/h1-5H3,(H,14,15)(H,16,17)
InChIKeyWDQKVEKNEDXLNE-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.67
Rot. Bonds3

About 5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid

5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid (PubChem CID 54425267) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
PubChem CID54425267
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
SMILESCC(=O)Nc1sc(C(=O)O)c(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO5S/c1-6-8(12(18)19-13(3,4)5)10(14-7(2)15)20-9(6)11(16)17/h1-5H3,(H,14,15)(H,16,17)
InChIKeyWDQKVEKNEDXLNE-UHFFFAOYSA-N
XLogP2.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid
CID 142777576
5-(heptoxycarbonylamino)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 142777577
3-methyl-5-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 54423033
2-O-benzyl 4-O-tert-butyl 5-(hexadecylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 21030743
methyl 2-acetamido-5-[(Z)-1-cyanoprop-1-en-2-yl]-4-methylthiophene-3-carboxylate
CID 2265300
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 150499338
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
CID 6182085
2-O-tert-butyl 4-O-ethyl 5-[3-(4-bromophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4598318
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
ethyl 2-acetamido-5-[1-(2-carbamoylhydrazinyl)ethenyl]-4-methylthiophene-3-carboxylate
CID 2691273
2-O-tert-butyl 4-O-ethyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 118016367
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 5206051

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid (CID 54425267) is 5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid is CC(=O)Nc1sc(C(=O)O)c(C)c1C(=O)OC(C)(C)C.
What is the InChIKey of 5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
The InChIKey is WDQKVEKNEDXLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-6-8(12(18)19-13(3,4)5)10(14-7(2)15)20-9(6)11(16)17/h1-5H3,(H,14,15)(H,16,17).
What are the key properties of 5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid?
5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 54425267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).