2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid

C18H22N2O5S — CID 119222474

IUPAC2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C(NC(=O)c2cccs2)C(C)C)cc1C(=O)O
InChIInChI=1S/C18H22N2O5S/c1-10(2)15(19-16(21)14-6-5-7-26-14)17(22)20(4)9-12-8-13(18(23)24)11(3)25-12/h5-8,10,15H,9H2,1-4H3,(H,19,21)(H,23,24)
InChIKeyZYLAPXRVLPEFIF-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.76
Rot. Bonds7

About 2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 119222474) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid
PubChem CID119222474
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C(NC(=O)c2cccs2)C(C)C)cc1C(=O)O
InChIInChI=1S/C18H22N2O5S/c1-10(2)15(19-16(21)14-6-5-7-26-14)17(22)20(4)9-12-8-13(18(23)24)11(3)25-12/h5-8,10,15H,9H2,1-4H3,(H,19,21)(H,23,24)
InChIKeyZYLAPXRVLPEFIF-UHFFFAOYSA-N
XLogP2.76
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid with MolForge

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Related Compounds

2-methyl-5-[[methyl-[2-(thiophene-2-carbonylamino)acetyl]amino]methyl]furan-3-carboxylic acid
CID 120522848
5-[[2,3-dimethylbutanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222286
N-[1-[(4-fluorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195706
N-[3-methyl-1-[methyl(2-phenoxyethyl)amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195458
N-[(2R)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 39964677
N-[(2S)-3-methyl-1-[methyl-[(5-phenyl-1H-imidazol-2-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 97077404
N-[1-[cyclohexylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 43057458
N-[1-[methyl-[(5-methylfuran-2-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 4780412
5-[[2-benzylsulfanylpropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222346
N-[3-methyl-1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51237828
2-methyl-5-[[methyl(3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 43570316
3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 4067887

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid (CID 119222474) is 2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)C(=O)C(NC(=O)c2cccs2)C(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is ZYLAPXRVLPEFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-10(2)15(19-16(21)14-6-5-7-26-14)17(22)20(4)9-12-8-13(18(23)24)11(3)25-12/h5-8,10,15H,9H2,1-4H3,(H,19,21)(H,23,24).
What are the key properties of 2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 378.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119222474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).