ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate

C23H26N2O3S — CID 20969579

IUPACethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCCC(=O)NCc2cccs2)c1
InChIInChI=1S/C23H26N2O3S/c1-3-28-23(27)19-14-21(18-10-8-17(2)9-11-18)25(16-19)12-4-7-22(26)24-15-20-6-5-13-29-20/h5-6,8-11,13-14,16H,3-4,7,12,15H2,1-2H3,(H,24,26)
InChIKeyUBSYSYWKUIOWKC-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.80
Rot. Bonds9

About ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate

ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate (PubChem CID 20969579) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate
PubChem CID20969579
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Nameethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(CCCC(=O)NCc2cccs2)c1
InChIInChI=1S/C23H26N2O3S/c1-3-28-23(27)19-14-21(18-10-8-17(2)9-11-18)25(16-19)12-4-7-22(26)24-15-20-6-5-13-29-20/h5-6,8-11,13-14,16H,3-4,7,12,15H2,1-2H3,(H,24,26)
InChIKeyUBSYSYWKUIOWKC-UHFFFAOYSA-N
XLogP4.80
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate (CID 20969579) is ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCCC(=O)NCc2cccs2)c1.
What is the InChIKey of ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate?
The InChIKey is UBSYSYWKUIOWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-28-23(27)19-14-21(18-10-8-17(2)9-11-18)25(16-19)12-4-7-22(26)24-15-20-6-5-13-29-20/h5-6,8-11,13-14,16H,3-4,7,12,15H2,1-2H3,(H,24,26).
What are the key properties of ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate?
ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)-1-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]pyrrole-3-carboxylate is sourced from PubChem (CID 20969579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).