methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid

C16H24N2O8S — CID 11948729

IUPACmethyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
SMILESCOCCCNCC(=O)Nc1sc(C)c(C)c1C(=O)OC.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O4S.C2H2O4/c1-9-10(2)21-13(12(9)14(18)20-4)16-11(17)8-15-6-5-7-19-3;3-1(4)2(5)6/h15H,5-8H2,1-4H3,(H,16,17);(H,3,4)(H,5,6)
InChIKeyZIFUOMVTDUVICF-UHFFFAOYSA-N
MW404.44 g/mol
LogP0.87
Rot. Bonds8

About methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid

methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid (PubChem CID 11948729) has the molecular formula C16H24N2O8S and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid.

Molecular Properties

Compound Namemethyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
PubChem CID11948729
Molecular FormulaC16H24N2O8S
Molecular Weight404.44 g/mol
Exact Mass404.13
IUPAC Namemethyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
SMILESCOCCCNCC(=O)Nc1sc(C)c(C)c1C(=O)OC.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O4S.C2H2O4/c1-9-10(2)21-13(12(9)14(18)20-4)16-11(17)8-15-6-5-7-19-3;3-1(4)2(5)6/h15H,5-8H2,1-4H3,(H,16,17);(H,3,4)(H,5,6)
InChIKeyZIFUOMVTDUVICF-UHFFFAOYSA-N
XLogP0.87
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 652693
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
2-[(2-methoxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777210
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102
methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 41086291
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498171
2-(2-methoxyethylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
CID 63113507

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid?
The IUPAC name of methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid (CID 11948729) is methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid.
What is the SMILES notation for methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid?
The canonical SMILES for methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid is COCCCNCC(=O)Nc1sc(C)c(C)c1C(=O)OC.O=C(O)C(=O)O.
What is the InChIKey of methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid?
The InChIKey is ZIFUOMVTDUVICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S.C2H2O4/c1-9-10(2)21-13(12(9)14(18)20-4)16-11(17)8-15-6-5-7-19-3;3-1(4)2(5)6/h15H,5-8H2,1-4H3,(H,16,17);(H,3,4)(H,5,6).
What are the key properties of methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid?
methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid has a molecular weight of 404.44 g/mol, XLogP of 0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid is sourced from PubChem (CID 11948729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).