methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H23NO7S — CID 31655112

IUPACmethyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CCOc2ccc(C(C)=O)cc2)sc(C)c1C
InChIInChI=1S/C21H23NO7S/c1-12-14(3)30-20(19(12)21(26)27-4)22-17(24)11-29-18(25)9-10-28-16-7-5-15(6-8-16)13(2)23/h5-8H,9-11H2,1-4H3,(H,22,24)
InChIKeyDNAHVWIAVBCTTC-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.30
Rot. Bonds9

About methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 31655112) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID31655112
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Namemethyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CCOc2ccc(C(C)=O)cc2)sc(C)c1C
InChIInChI=1S/C21H23NO7S/c1-12-14(3)30-20(19(12)21(26)27-4)22-17(24)11-29-18(25)9-10-28-16-7-5-15(6-8-16)13(2)23/h5-8H,9-11H2,1-4H3,(H,22,24)
InChIKeyDNAHVWIAVBCTTC-UHFFFAOYSA-N
XLogP3.30
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[2-(4-fluorophenoxy)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7791397
methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 40577182
methyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535326
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676739
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102
ethyl 4,5-dimethyl-2-[[2-(4-propanoylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8604745
methyl 2-[[2-[4-(methoxymethyl)benzoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 30801108
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692626
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7763825
methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 35943385

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 31655112) is methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)CCOc2ccc(C(C)=O)cc2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is DNAHVWIAVBCTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-12-14(3)30-20(19(12)21(26)27-4)22-17(24)11-29-18(25)9-10-28-16-7-5-15(6-8-16)13(2)23/h5-8H,9-11H2,1-4H3,(H,22,24).
What are the key properties of methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 433.48 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 31655112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).