methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C20H26N2O5S — CID 42676935

IUPACmethyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOCCCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C(=O)c1cccs1
InChIInChI=1S/C20H26N2O5S/c1-13-17(14(2)21(3)18(13)20(25)27-5)15(23)12-22(9-7-10-26-4)19(24)16-8-6-11-28-16/h6,8,11H,7,9-10,12H2,1-5H3
InChIKeyPBJZPAGUTHLRAE-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.85
Rot. Bonds9

About methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42676935) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42676935
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Namemethyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOCCCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C(=O)c1cccs1
InChIInChI=1S/C20H26N2O5S/c1-13-17(14(2)21(3)18(13)20(25)27-5)15(23)12-22(9-7-10-26-4)19(24)16-8-6-11-28-16/h6,8,11H,7,9-10,12H2,1-5H3
InChIKeyPBJZPAGUTHLRAE-UHFFFAOYSA-N
XLogP2.85
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677690
methyl 4-[2-[ethylcarbamoyl(3-methoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677063
ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42672205
methyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677575
methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144537
methyl 4-[2-[ethyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677454
methyl 4-[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42822935
methyl 4-[(2R)-2-[cyclopropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144399
ethyl 4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671088
methyl 4-[2-[cyclobutanecarbonyl(3-ethoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 83285718
N-(3-methoxypropyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]thiophene-2-carboxamide
CID 4108317
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677021

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42676935) is methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is COCCCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C(=O)c1cccs1.
What is the InChIKey of methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is PBJZPAGUTHLRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-13-17(14(2)21(3)18(13)20(25)27-5)15(23)12-22(9-7-10-26-4)19(24)16-8-6-11-28-16/h6,8,11H,7,9-10,12H2,1-5H3.
What are the key properties of methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42676935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).