methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate

C24H28N2O5S — CID 55471991

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(C)n(Cc2cccs2)c1C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H28N2O5S/c1-15-11-19(16(2)26(15)14-18-7-6-10-32-18)24(28)25-20(13-23(27)31-5)17-8-9-21(29-3)22(12-17)30-4/h6-12,20H,13-14H2,1-5H3,(H,25,28)
InChIKeyMFZCYJPYWDUJEE-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.27
Rot. Bonds9

About methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate (PubChem CID 55471991) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate
PubChem CID55471991
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(C)n(Cc2cccs2)c1C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H28N2O5S/c1-15-11-19(16(2)26(15)14-18-7-6-10-32-18)24(28)25-20(13-23(27)31-5)17-8-9-21(29-3)22(12-17)30-4/h6-12,20H,13-14H2,1-5H3,(H,25,28)
InChIKeyMFZCYJPYWDUJEE-UHFFFAOYSA-N
XLogP4.27
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 17446637
methyl 3-(3,4-dimethoxyphenyl)-3-[(2,5-dimethylfuran-3-carbonyl)amino]propanoate
CID 42920265
N-[2-methoxy-5-(methylcarbamoyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 87045786
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011058
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 78841518
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4797454
(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 97201701
N'-benzoyl-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide
CID 78806087
N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 111428991
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate
CID 26068326
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide
CID 55380671
N-(1-adamantyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 55381187

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate (CID 55471991) is methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate is COC(=O)CC(NC(=O)c1cc(C)n(Cc2cccs2)c1C)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate?
The InChIKey is MFZCYJPYWDUJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-15-11-19(16(2)26(15)14-18-7-6-10-32-18)24(28)25-20(13-23(27)31-5)17-8-9-21(29-3)22(12-17)30-4/h6-12,20H,13-14H2,1-5H3,(H,25,28).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate has a molecular weight of 456.56 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-[[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoate is sourced from PubChem (CID 55471991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).