methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate

C16H23NO5S — CID 40577182

IUPACmethyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CCC(C)C)sc(C)c1C
InChIInChI=1S/C16H23NO5S/c1-9(2)6-7-13(19)22-8-12(18)17-15-14(16(20)21-5)10(3)11(4)23-15/h9H,6-8H2,1-5H3,(H,17,18)
InChIKeyIHYZAAAFVDCQCD-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.07
Rot. Bonds7

About methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate (PubChem CID 40577182) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
PubChem CID40577182
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namemethyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CCC(C)C)sc(C)c1C
InChIInChI=1S/C16H23NO5S/c1-9(2)6-7-13(19)22-8-12(18)17-15-14(16(20)21-5)10(3)11(4)23-15/h9H,6-8H2,1-5H3,(H,17,18)
InChIKeyIHYZAAAFVDCQCD-UHFFFAOYSA-N
XLogP3.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
ethyl 4,5-dimethyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628942
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 35943385
methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 31655112
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102
methyl 2-[[2-[2-(4-fluorophenoxy)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7791397
methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7676168
ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7806398
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate (CID 40577182) is methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)CCC(C)C)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is IHYZAAAFVDCQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-9(2)6-7-13(19)22-8-12(18)17-15-14(16(20)21-5)10(3)11(4)23-15/h9H,6-8H2,1-5H3,(H,17,18).
What are the key properties of methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 40577182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).