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

C20H20N2O3S — CID 3060103

IUPACethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Sc3ccccc3)cc2)C(=O)N(C)C1
InChIInChI=1S/C20H20N2O3S/c1-3-25-20(24)17-13-22(2)19(23)18(17)21-14-9-11-16(12-10-14)26-15-7-5-4-6-8-15/h4-12,21H,3,13H2,1-2H3
InChIKeyYTPNBTOTLNRARN-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.54
Rot. Bonds6

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

ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate (PubChem CID 3060103) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate
PubChem CID3060103
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Nameethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(Sc3ccccc3)cc2)C(=O)N(C)C1
InChIInChI=1S/C20H20N2O3S/c1-3-25-20(24)17-13-22(2)19(23)18(17)21-14-9-11-16(12-10-14)26-15-7-5-4-6-8-15/h4-12,21H,3,13H2,1-2H3
InChIKeyYTPNBTOTLNRARN-UHFFFAOYSA-N
XLogP3.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(3-ethoxycarbonyl-1-methyl-5-oxo-2H-pyrrol-4-yl)hydrazinyl]-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
CID 39354218
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 70683955
ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 168563518
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-propylsulfanylanilino)-2H-pyrrole-3-carboxylate
CID 168565175
methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565802
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylphenyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565428
ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate
CID 1191571
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168564663
diethyl oxalate;N-phenylaniline
CID 174415380

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate (CID 3060103) is ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(Nc2ccc(Sc3ccccc3)cc2)C(=O)N(C)C1.
What is the InChIKey of ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate?
The InChIKey is YTPNBTOTLNRARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-3-25-20(24)17-13-22(2)19(23)18(17)21-14-9-11-16(12-10-14)26-15-7-5-4-6-8-15/h4-12,21H,3,13H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate?
ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-oxo-4-(4-phenylsulfanylanilino)-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 3060103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).