ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate

C22H24N2O3S — CID 3060104

IUPACethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Sc3ccccc3)cc2)C(=O)N(C(C)C)C1
InChIInChI=1S/C22H24N2O3S/c1-4-27-22(26)19-14-24(15(2)3)21(25)20(19)23-16-10-12-18(13-11-16)28-17-8-6-5-7-9-17/h5-13,15,23H,4,14H2,1-3H3
InChIKeyMWVOGGOTSMCWDD-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.32
Rot. Bonds7

About ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate

ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate (PubChem CID 3060104) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate
PubChem CID3060104
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Nameethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Sc3ccccc3)cc2)C(=O)N(C(C)C)C1
InChIInChI=1S/C22H24N2O3S/c1-4-27-22(26)19-14-24(15(2)3)21(25)20(19)23-16-10-12-18(13-11-16)28-17-8-6-5-7-9-17/h5-13,15,23H,4,14H2,1-3H3
InChIKeyMWVOGGOTSMCWDD-UHFFFAOYSA-N
XLogP4.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate (CID 3060104) is ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(Nc2ccc(Sc3ccccc3)cc2)C(=O)N(C(C)C)C1.
What is the InChIKey of ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate?
The InChIKey is MWVOGGOTSMCWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-27-22(26)19-14-24(15(2)3)21(25)20(19)23-16-10-12-18(13-11-16)28-17-8-6-5-7-9-17/h5-13,15,23H,4,14H2,1-3H3.
What are the key properties of ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate?
ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-4-(4-phenylsulfanylanilino)-1-propan-2-yl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 3060104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).