3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one

C20H19NOS2 — CID 2732435

IUPAC3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one
SMILESCc1ccc(C(=O)CC(Sc2ccccc2N)c2ccsc2)cc1
InChIInChI=1S/C20H19NOS2/c1-14-6-8-15(9-7-14)18(22)12-20(16-10-11-23-13-16)24-19-5-3-2-4-17(19)21/h2-11,13,20H,12,21H2,1H3
InChIKeyPSCQMLDSVXTISV-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.75
Rot. Bonds6

About 3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one

3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one (PubChem CID 2732435) has the molecular formula C20H19NOS2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one
PubChem CID2732435
Molecular FormulaC20H19NOS2
Molecular Weight353.51 g/mol
Exact Mass353.09
IUPAC Name3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one
SMILESCc1ccc(C(=O)CC(Sc2ccccc2N)c2ccsc2)cc1
InChIInChI=1S/C20H19NOS2/c1-14-6-8-15(9-7-14)18(22)12-20(16-10-11-23-13-16)24-19-5-3-2-4-17(19)21/h2-11,13,20H,12,21H2,1H3
InChIKeyPSCQMLDSVXTISV-UHFFFAOYSA-N
XLogP5.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one (CID 2732435) is 3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one is Cc1ccc(C(=O)CC(Sc2ccccc2N)c2ccsc2)cc1.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one?
The InChIKey is PSCQMLDSVXTISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NOS2/c1-14-6-8-15(9-7-14)18(22)12-20(16-10-11-23-13-16)24-19-5-3-2-4-17(19)21/h2-11,13,20H,12,21H2,1H3.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one?
3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one has a molecular weight of 353.51 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 2732435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).