1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine

C20H22N2OS — CID 141105653

IUPAC1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine
SMILESCOCCn1cc(Nc2ccc(SC)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C20H22N2OS/c1-23-13-12-22-14-19(16-6-4-3-5-7-16)20(15-22)21-17-8-10-18(24-2)11-9-17/h3-11,14-15,21H,12-13H2,1-2H3
InChIKeyJJAOYPWALNCKON-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.27
Rot. Bonds7

About 1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine

1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine (PubChem CID 141105653) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine
PubChem CID141105653
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine
SMILESCOCCn1cc(Nc2ccc(SC)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C20H22N2OS/c1-23-13-12-22-14-19(16-6-4-3-5-7-16)20(15-22)21-17-8-10-18(24-2)11-9-17/h3-11,14-15,21H,12-13H2,1-2H3
InChIKeyJJAOYPWALNCKON-UHFFFAOYSA-N
XLogP5.27
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine?
The IUPAC name of 1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine (CID 141105653) is 1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine.
What is the SMILES notation for 1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine?
The canonical SMILES for 1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine is COCCn1cc(Nc2ccc(SC)cc2)c(-c2ccccc2)c1.
What is the InChIKey of 1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine?
The InChIKey is JJAOYPWALNCKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-23-13-12-22-14-19(16-6-4-3-5-7-16)20(15-22)21-17-8-10-18(24-2)11-9-17/h3-11,14-15,21H,12-13H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine?
1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine has a molecular weight of 338.48 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-N-(4-methylsulfanylphenyl)-4-phenylpyrrol-3-amine is sourced from PubChem (CID 141105653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).