4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine

C24H28N2OS — CID 52941044

IUPAC4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine
SMILESCOc1ccc(-n2c(-c3ccc(C)cc3)cc(CN3CCSCC3)c2C)cc1
InChIInChI=1S/C24H28N2OS/c1-18-4-6-20(7-5-18)24-16-21(17-25-12-14-28-15-13-25)19(2)26(24)22-8-10-23(27-3)11-9-22/h4-11,16H,12-15,17H2,1-3H3
InChIKeyWSSTVLBOFSMIBE-UHFFFAOYSA-N
MW392.57 g/mol
LogP5.32
Rot. Bonds5

About 4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine

4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine (PubChem CID 52941044) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine
PubChem CID52941044
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC Name4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine
SMILESCOc1ccc(-n2c(-c3ccc(C)cc3)cc(CN3CCSCC3)c2C)cc1
InChIInChI=1S/C24H28N2OS/c1-18-4-6-20(7-5-18)24-16-21(17-25-12-14-28-15-13-25)19(2)26(24)22-8-10-23(27-3)11-9-22/h4-11,16H,12-15,17H2,1-3H3
InChIKeyWSSTVLBOFSMIBE-UHFFFAOYSA-N
XLogP5.32
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.32
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 4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine (CID 52941044) is 4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine is COc1ccc(-n2c(-c3ccc(C)cc3)cc(CN3CCSCC3)c2C)cc1.
What is the InChIKey of 4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine?
The InChIKey is WSSTVLBOFSMIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS/c1-18-4-6-20(7-5-18)24-16-21(17-25-12-14-28-15-13-25)19(2)26(24)22-8-10-23(27-3)11-9-22/h4-11,16H,12-15,17H2,1-3H3.
What are the key properties of 4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine?
4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine has a molecular weight of 392.57 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methoxyphenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine is sourced from PubChem (CID 52941044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).