methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate

C13H17NO5S — CID 108808755

IUPACmethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)CCC(=O)Nc1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C13H17NO5S/c1-7-8(2)20-12(11(7)13(17)19-4)14-9(15)5-6-10(16)18-3/h5-6H2,1-4H3,(H,14,15)
InChIKeyDTXYOTOIQQYFHL-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.04
Rot. Bonds5

About methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 108808755) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID108808755
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)CCC(=O)Nc1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C13H17NO5S/c1-7-8(2)20-12(11(7)13(17)19-4)14-9(15)5-6-10(16)18-3/h5-6H2,1-4H3,(H,14,15)
InChIKeyDTXYOTOIQQYFHL-UHFFFAOYSA-N
XLogP2.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
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 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 40577182
methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 7521418
methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 41086291
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
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 39729130

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 108808755) is methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)CCC(=O)Nc1sc(C)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is DTXYOTOIQQYFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-7-8(2)20-12(11(7)13(17)19-4)14-9(15)5-6-10(16)18-3/h5-6H2,1-4H3,(H,14,15).
What are the key properties of methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 108808755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).