ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

C21H28N2O5S — CID 42672205

IUPACethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(CCOC)C(=O)c2cccs2)c(C)n1CC
InChIInChI=1S/C21H28N2O5S/c1-6-23-15(4)18(14(3)19(23)21(26)28-7-2)16(24)13-22(10-11-27-5)20(25)17-9-8-12-29-17/h8-9,12H,6-7,10-11,13H2,1-5H3
InChIKeyHQJTUVFWFMEWJX-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.33
Rot. Bonds10

About ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42672205) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42672205
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Nameethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CN(CCOC)C(=O)c2cccs2)c(C)n1CC
InChIInChI=1S/C21H28N2O5S/c1-6-23-15(4)18(14(3)19(23)21(26)28-7-2)16(24)13-22(10-11-27-5)20(25)17-9-8-12-29-17/h8-9,12H,6-7,10-11,13H2,1-5H3
InChIKeyHQJTUVFWFMEWJX-UHFFFAOYSA-N
XLogP3.33
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677690
ethyl 1-ethyl-3,5-dimethyl-4-[2-[prop-2-enyl(thiophene-2-carbonyl)amino]acetyl]pyrrole-2-carboxylate
CID 42674306
ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42672607
ethyl 4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671088
methyl 4-[2-[3-methoxypropyl(thiophene-2-carbonyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676935
ethyl 4-[bis(2-methoxyethyl)carbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 43954057
ethyl 4-[2-[benzoyl(3-ethoxypropyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672799
ethyl 4-[2-[3-ethoxypropyl-(4-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672797
ethyl 4-[2-[benzoyl(methyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672812
ethyl 4-[2-[benzoyl(prop-2-enyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674310
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674301
ethyl 4-[2-[2-methoxyethyl(propanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42671191

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (CID 42672205) is ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CN(CCOC)C(=O)c2cccs2)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is HQJTUVFWFMEWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-6-23-15(4)18(14(3)19(23)21(26)28-7-2)16(24)13-22(10-11-27-5)20(25)17-9-8-12-29-17/h8-9,12H,6-7,10-11,13H2,1-5H3.
What are the key properties of ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42672205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).