ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H30N2O5S — CID 42822517

IUPACethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOCCCN(C(=O)c1cccs1)C(C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C22H30N2O5S/c1-6-28-12-9-11-24(21(26)17-10-8-13-30-17)16(5)20(25)18-14(3)19(23-15(18)4)22(27)29-7-2/h8,10,13,16,23H,6-7,9,11-12H2,1-5H3
InChIKeyCAGDVSQQAANWRI-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.01
Rot. Bonds11

About ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42822517) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42822517
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Nameethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOCCCN(C(=O)c1cccs1)C(C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C22H30N2O5S/c1-6-28-12-9-11-24(21(26)17-10-8-13-30-17)16(5)20(25)18-14(3)19(23-15(18)4)22(27)29-7-2/h8,10,13,16,23H,6-7,9,11-12H2,1-5H3
InChIKeyCAGDVSQQAANWRI-UHFFFAOYSA-N
XLogP4.01
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-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

ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42674496
ethyl 3,5-dimethyl-4-[2-[pyridin-4-ylmethyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822633
ethyl 3,5-dimethyl-4-[2-[propan-2-yl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671107
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-[(2R)-2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141698
methyl 4-[(2S)-2-[(4-chlorobenzoyl)-(3-ethoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141686
ethyl 4-[(2S)-2-[furan-2-carbonyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141251
ethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674413
ethyl 4-[2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822503
ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141252
ethyl 4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671088

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42822517) is ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOCCCN(C(=O)c1cccs1)C(C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is CAGDVSQQAANWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-6-28-12-9-11-24(21(26)17-10-8-13-30-17)16(5)20(25)18-14(3)19(23-15(18)4)22(27)29-7-2/h8,10,13,16,23H,6-7,9,11-12H2,1-5H3.
What are the key properties of ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42822517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).