methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate

C26H31NO2S — CID 102528923

IUPACmethyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(SC)cc2)n(-c2c(C(C)C)cccc2C(C)C)c1C
InChIInChI=1S/C26H31NO2S/c1-16(2)21-9-8-10-22(17(3)4)25(21)27-18(5)23(26(28)29-6)15-24(27)19-11-13-20(30-7)14-12-19/h8-17H,1-7H3
InChIKeyPRLUEYBJPHWAOA-UHFFFAOYSA-N
MW421.61 g/mol
LogP7.21
Rot. Bonds6

About methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate

methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate (PubChem CID 102528923) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate
PubChem CID102528923
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Namemethyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(SC)cc2)n(-c2c(C(C)C)cccc2C(C)C)c1C
InChIInChI=1S/C26H31NO2S/c1-16(2)21-9-8-10-22(17(3)4)25(21)27-18(5)23(26(28)29-6)15-24(27)19-11-13-20(30-7)14-12-19/h8-17H,1-7H3
InChIKeyPRLUEYBJPHWAOA-UHFFFAOYSA-N
XLogP7.21
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate (CID 102528923) is methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccc(SC)cc2)n(-c2c(C(C)C)cccc2C(C)C)c1C.
What is the InChIKey of methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate?
The InChIKey is PRLUEYBJPHWAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-16(2)21-9-8-10-22(17(3)4)25(21)27-18(5)23(26(28)29-6)15-24(27)19-11-13-20(30-7)14-12-19/h8-17H,1-7H3.
What are the key properties of methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate?
methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate has a molecular weight of 421.61 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-(4-methylsulfanylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 102528923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).