ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate

C22H24N2O3S — CID 4621477

IUPACethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NCc2cccs2)c1C
InChIInChI=1S/C22H24N2O3S/c1-3-27-22(26)19-14-20(17-8-5-4-6-9-17)24(16(19)2)12-11-21(25)23-15-18-10-7-13-28-18/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,23,25)
InChIKeyMXSURCBOYUQESX-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.41
Rot. Bonds8

About ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate

ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 4621477) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate
PubChem CID4621477
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Nameethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NCc2cccs2)c1C
InChIInChI=1S/C22H24N2O3S/c1-3-27-22(26)19-14-20(17-8-5-4-6-9-17)24(16(19)2)12-11-21(25)23-15-18-10-7-13-28-18/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,23,25)
InChIKeyMXSURCBOYUQESX-UHFFFAOYSA-N
XLogP4.41
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[[(4-Methyl-5-thieno[3,2-b]pyrrolyl)-oxomethyl]amino]benzoic acid methyl ester
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3-[(4-Methyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)-amino]-benzoic acid ethyl ester
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3-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)-N-(thien-2-ylmethyl)propanamide
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Ethyl 1-{2-[(butan-2-YL)carbamoyl]ethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
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ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(propylamino)ethyl]-1H-pyrrole-3-carboxylate
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Ethyl 1-{2-[(3-methoxypropyl)carbamoyl]ethyl}-2-methyl-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
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Ethyl 2-methyl-5-(4-methylphenyl)-1-(2-{[2-(4-methylphenyl)ethyl]carbamoyl}ethyl)-1H-pyrrole-3-carboxylate
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Ethyl 1-[2-(benzylcarbamoyl)ethyl]-2-methyl-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
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Ethyl 1-[2-(cyclohexylcarbamoyl)ethyl]-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 16034373
Ethyl 5-(4-fluorophenyl)-2-methyl-1-(2-{[(4-methylphenyl)methyl]carbamoyl}ethyl)-1H-pyrrole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate (CID 4621477) is ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NCc2cccs2)c1C.
What is the InChIKey of ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate?
The InChIKey is MXSURCBOYUQESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-27-22(26)19-14-20(17-8-5-4-6-9-17)24(16(19)2)12-11-21(25)23-15-18-10-7-13-28-18/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate?
ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4621477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).