ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate

C21H26N2O4S — CID 42674306

IUPACethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate
SMILESC=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)C(=O)c1cccs1
InChIInChI=1S/C21H26N2O4S/c1-6-11-22(20(25)17-10-9-12-28-17)13-16(24)18-14(4)19(21(26)27-8-3)23(7-2)15(18)5/h6,9-10,12H,1,7-8,11,13H2,2-5H3
InChIKeyFZOKPCLWAWULGE-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.87
Rot. Bonds9

About ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate

ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate (PubChem CID 42674306) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate
PubChem CID42674306
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate
SMILESC=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)C(=O)c1cccs1
InChIInChI=1S/C21H26N2O4S/c1-6-11-22(20(25)17-10-9-12-28-17)13-16(24)18-14(4)19(21(26)27-8-3)23(7-2)15(18)5/h6,9-10,12H,1,7-8,11,13H2,2-5H3
InChIKeyFZOKPCLWAWULGE-UHFFFAOYSA-N
XLogP3.87
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674310
ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42672205
ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42672607
methyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677690
methyl 1-ethyl-4-[2-[furan-2-carbonyl(prop-2-enyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677880
ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672749
ethyl 4-[2-[benzoyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672812
methyl 1-ethyl-3,5-dimethyl-4-[2-[propan-2-ylcarbamoyl(prop-2-enyl)amino]acetyl]pyrrole-2-carboxylate
CID 42677980
ethyl 4-[2-[benzoyl(3-ethoxypropyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672799
methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676935
ethyl 4-[2-[(4-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674285
ethyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]pyrrole-2-carboxylate
CID 42672219

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate (CID 42674306) is ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate is C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)C(=O)c1cccs1.
What is the InChIKey of ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate?
The InChIKey is FZOKPCLWAWULGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-6-11-22(20(25)17-10-9-12-28-17)13-16(24)18-14(4)19(21(26)27-8-3)23(7-2)15(18)5/h6,9-10,12H,1,7-8,11,13H2,2-5H3.
What are the key properties of ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate?
ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42674306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).