ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate

C22H23N3O6S — CID 168563518

IUPACethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Sc2ccc(NC3=C(C(=O)OC)CN(CCO)C3=O)cc2)c1
InChIInChI=1S/C22H23N3O6S/c1-3-31-21(28)14-8-9-23-18(12-14)32-16-6-4-15(5-7-16)24-19-17(22(29)30-2)13-25(10-11-26)20(19)27/h4-9,12,24,26H,3,10-11,13H2,1-2H3
InChIKeyCZIFMMBPNPPHAA-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.08
Rot. Bonds9

About ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate

ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate (PubChem CID 168563518) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate
PubChem CID168563518
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Nameethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Sc2ccc(NC3=C(C(=O)OC)CN(CCO)C3=O)cc2)c1
InChIInChI=1S/C22H23N3O6S/c1-3-31-21(28)14-8-9-23-18(12-14)32-16-6-4-15(5-7-16)24-19-17(22(29)30-2)13-25(10-11-26)20(19)27/h4-9,12,24,26H,3,10-11,13H2,1-2H3
InChIKeyCZIFMMBPNPPHAA-UHFFFAOYSA-N
XLogP2.08
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-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

methyl 4-(5-ethoxycarbonyl-2-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562664
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-propylsulfanylanilino)-2H-pyrrole-3-carboxylate
CID 168565175
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-(4-butylsulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562782
ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168564663
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate
CID 168561876
ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
CID 169336860
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate (CID 168563518) is ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate is CCOC(=O)c1ccnc(Sc2ccc(NC3=C(C(=O)OC)CN(CCO)C3=O)cc2)c1.
What is the InChIKey of ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate?
The InChIKey is CZIFMMBPNPPHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-3-31-21(28)14-8-9-23-18(12-14)32-16-6-4-15(5-7-16)24-19-17(22(29)30-2)13-25(10-11-26)20(19)27/h4-9,12,24,26H,3,10-11,13H2,1-2H3.
What are the key properties of ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate?
ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 168563518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).