ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

C25H29NO6S — CID 44569104

IUPACethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCCOC(=O)[C@@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C25H29NO6S/c1-6-31-24(25(27)32-7-2)22-16-23(18-8-14-21(15-9-18)33(5,28)29)26(17(22)3)19-10-12-20(30-4)13-11-19/h8-16,24H,6-7H2,1-5H3/t24-/m0/s1
InChIKeyZFKIBWYUMBAGLZ-DEOSSOPVSA-N
MW471.58 g/mol
LogP4.51
Rot. Bonds9

About ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (PubChem CID 44569104) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
PubChem CID44569104
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Nameethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCCOC(=O)[C@@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C25H29NO6S/c1-6-31-24(25(27)32-7-2)22-16-23(18-8-14-21(15-9-18)33(5,28)29)26(17(22)3)19-10-12-20(30-4)13-11-19/h8-16,24H,6-7H2,1-5H3/t24-/m0/s1
InChIKeyZFKIBWYUMBAGLZ-DEOSSOPVSA-N
XLogP4.51
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The IUPAC name of ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (CID 44569104) is ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The canonical SMILES for ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is CCOC(=O)[C@@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The InChIKey is ZFKIBWYUMBAGLZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-6-31-24(25(27)32-7-2)22-16-23(18-8-14-21(15-9-18)33(5,28)29)26(17(22)3)19-10-12-20(30-4)13-11-19/h8-16,24H,6-7H2,1-5H3/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate has a molecular weight of 471.58 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethoxy-2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is sourced from PubChem (CID 44569104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).