N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine

C34H38N2O2S — CID 170908947

IUPACN-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine
SMILESO=S1(=O)c2ccc(CNCCCCc3ccccc3)cc2-c2cc(CNCCCCc3ccccc3)ccc21
InChIInChI=1S/C34H38N2O2S/c37-39(38)33-19-17-29(25-35-21-9-7-15-27-11-3-1-4-12-27)23-31(33)32-24-30(18-20-34(32)39)26-36-22-10-8-16-28-13-5-2-6-14-28/h1-6,11-14,17-20,23-24,35-36H,7-10,15-16,21-22,25-26H2
InChIKeyMSHCPXPLAMMUPQ-UHFFFAOYSA-N
MW538.76 g/mol
LogP6.72
Rot. Bonds14

About N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine

N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine (PubChem CID 170908947) has the molecular formula C34H38N2O2S and a molecular weight of 538.76 g/mol. Its IUPAC name is N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine
PubChem CID170908947
Molecular FormulaC34H38N2O2S
Molecular Weight538.76 g/mol
Exact Mass538.27
IUPAC NameN-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine
SMILESO=S1(=O)c2ccc(CNCCCCc3ccccc3)cc2-c2cc(CNCCCCc3ccccc3)ccc21
InChIInChI=1S/C34H38N2O2S/c37-39(38)33-19-17-29(25-35-21-9-7-15-27-11-3-1-4-12-27)23-31(33)32-24-30(18-20-34(32)39)26-36-22-10-8-16-28-13-5-2-6-14-28/h1-6,11-14,17-20,23-24,35-36H,7-10,15-16,21-22,25-26H2
InChIKeyMSHCPXPLAMMUPQ-UHFFFAOYSA-N
XLogP6.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine?
The IUPAC name of N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine (CID 170908947) is N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine.
What is the SMILES notation for N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine?
The canonical SMILES for N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine is O=S1(=O)c2ccc(CNCCCCc3ccccc3)cc2-c2cc(CNCCCCc3ccccc3)ccc21.
What is the InChIKey of N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine?
The InChIKey is MSHCPXPLAMMUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O2S/c37-39(38)33-19-17-29(25-35-21-9-7-15-27-11-3-1-4-12-27)23-31(33)32-24-30(18-20-34(32)39)26-36-22-10-8-16-28-13-5-2-6-14-28/h1-6,11-14,17-20,23-24,35-36H,7-10,15-16,21-22,25-26H2.
What are the key properties of N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine?
N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine has a molecular weight of 538.76 g/mol, XLogP of 6.72, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5,5-dioxo-8-[(4-phenylbutylamino)methyl]dibenzothiophen-2-yl]methyl]-4-phenylbutan-1-amine is sourced from PubChem (CID 170908947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).