methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

C23H28N2O4S — CID 112803347

IUPACmethyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)CC(=O)c2cc(C)n(CCc3cccs3)c2C)oc1C
InChIInChI=1S/C23H28N2O4S/c1-15-11-20(16(2)25(15)9-8-19-7-6-10-30-19)22(26)14-24(4)13-18-12-21(17(3)29-18)23(27)28-5/h6-7,10-12H,8-9,13-14H2,1-5H3
InChIKeyHULJOYRSKVAYDK-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.41
Rot. Bonds9

About methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 112803347) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID112803347
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Namemethyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)CC(=O)c2cc(C)n(CCc3cccs3)c2C)oc1C
InChIInChI=1S/C23H28N2O4S/c1-15-11-20(16(2)25(15)9-8-19-7-6-10-30-19)22(26)14-24(4)13-18-12-21(17(3)29-18)23(27)28-5/h6-7,10-12H,8-9,13-14H2,1-5H3
InChIKeyHULJOYRSKVAYDK-UHFFFAOYSA-N
XLogP4.41
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
CID 26595196
methyl 5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 78807159
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498545
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18291600
2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid
CID 122100383
methyl 5-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 78807455
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] furan-3-carboxylate
CID 46648617
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46512043
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16560195
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylacetate
CID 55372429
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone
CID 86894683

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 112803347) is methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)CC(=O)c2cc(C)n(CCc3cccs3)c2C)oc1C.
What is the InChIKey of methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is HULJOYRSKVAYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-15-11-20(16(2)25(15)9-8-19-7-6-10-30-19)22(26)14-24(4)13-18-12-21(17(3)29-18)23(27)28-5/h6-7,10-12H,8-9,13-14H2,1-5H3.
What are the key properties of methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 112803347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).