2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C24H23ClN2O5S — CID 2409752

IUPAC2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H23ClN2O5S/c1-4-31-23(29)21-14(2)22(26-15(21)3)24(30)32-13-20(28)27-18-7-5-6-8-19(18)33-17-11-9-16(25)10-12-17/h5-12,26H,4,13H2,1-3H3,(H,27,28)
InChIKeyGUNXBSUFJUYQJQ-UHFFFAOYSA-N
MW486.98 g/mol
LogP5.41
Rot. Bonds8

About 2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2409752) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2409752
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Name2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H23ClN2O5S/c1-4-31-23(29)21-14(2)22(26-15(21)3)24(30)32-13-20(28)27-18-7-5-6-8-19(18)33-17-11-9-16(25)10-12-17/h5-12,26H,4,13H2,1-3H3,(H,27,28)
InChIKeyGUNXBSUFJUYQJQ-UHFFFAOYSA-N
XLogP5.41
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-[2-(4-chloroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278748
4-O-ethyl 2-O-[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483229
2-O-ethyl 4-O-[2-(naphthalen-1-ylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198711
2-O-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483233
2-O-ethyl 4-O-[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198820
4-O-ethyl 2-O-[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51454432
4-O-ethyl 2-O-[2-oxo-2-(2-phenoxyanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508581
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693536
4-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4014912
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2405189
4-O-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278720

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2409752) is 2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c1C.
What is the InChIKey of 2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is GUNXBSUFJUYQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-4-31-23(29)21-14(2)22(26-15(21)3)24(30)32-13-20(28)27-18-7-5-6-8-19(18)33-17-11-9-16(25)10-12-17/h5-12,26H,4,13H2,1-3H3,(H,27,28).
What are the key properties of 2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 486.98 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2409752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).