3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole

C21H23NO3S — CID 162655827

IUPAC3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole
SMILESCCSc1ccc(-c2c[nH]cc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H23NO3S/c1-5-26-16-8-6-14(7-9-16)17-12-22-13-18(17)15-10-19(23-2)21(25-4)20(11-15)24-3/h6-13,22H,5H2,1-4H3
InChIKeyAWIBSZRBJIMEKY-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.49
Rot. Bonds7

About 3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole

3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole (PubChem CID 162655827) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole.

Molecular Properties

Compound Name3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole
PubChem CID162655827
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole
SMILESCCSc1ccc(-c2c[nH]cc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H23NO3S/c1-5-26-16-8-6-14(7-9-16)17-12-22-13-18(17)15-10-19(23-2)21(25-4)20(11-15)24-3/h6-13,22H,5H2,1-4H3
InChIKeyAWIBSZRBJIMEKY-UHFFFAOYSA-N
XLogP5.49
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
The IUPAC name of 3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole (CID 162655827) is 3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole.
What is the SMILES notation for 3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
The canonical SMILES for 3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole is CCSc1ccc(-c2c[nH]cc2-c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
The InChIKey is AWIBSZRBJIMEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-5-26-16-8-6-14(7-9-16)17-12-22-13-18(17)15-10-19(23-2)21(25-4)20(11-15)24-3/h6-13,22H,5H2,1-4H3.
What are the key properties of 3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole?
3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole has a molecular weight of 369.49 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfanylphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole is sourced from PubChem (CID 162655827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).