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

C22H27NO8S — CID 35943385

IUPACmethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)sc(C)c1C
InChIInChI=1S/C22H27NO8S/c1-12-13(2)32-21(19(12)22(26)30-6)23-17(24)11-31-18(25)8-7-14-9-15(27-3)20(29-5)16(10-14)28-4/h9-10H,7-8,11H2,1-6H3,(H,23,24)
InChIKeyQPTBRTNCRKDIKW-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.29
Rot. Bonds10

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

methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate (PubChem CID 35943385) has the molecular formula C22H27NO8S and a molecular weight of 465.52 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
PubChem CID35943385
Molecular FormulaC22H27NO8S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Namemethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)sc(C)c1C
InChIInChI=1S/C22H27NO8S/c1-12-13(2)32-21(19(12)22(26)30-6)23-17(24)11-31-18(25)8-7-14-9-15(27-3)20(29-5)16(10-14)28-4/h9-10H,7-8,11H2,1-6H3,(H,23,24)
InChIKeyQPTBRTNCRKDIKW-UHFFFAOYSA-N
XLogP3.29
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

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
ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 3667094
[2-(3-ethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019117
methyl 2-[[2-[2-(3-fluorophenyl)acetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8590050
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019343
methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
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 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

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate (CID 35943385) is methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is QPTBRTNCRKDIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO8S/c1-12-13(2)32-21(19(12)22(26)30-6)23-17(24)11-31-18(25)8-7-14-9-15(27-3)20(29-5)16(10-14)28-4/h9-10H,7-8,11H2,1-6H3,(H,23,24).
What are the key properties of methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 465.52 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 35943385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).