N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine

C16H22NO3PS — CID 10545108

IUPACN-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine
SMILES[2H]C(NCc1ccccc1)(c1cccs1)P(=O)(OCC)OCC
InChIInChI=1S/C16H22NO3PS/c1-3-19-21(18,20-4-2)16(15-11-8-12-22-15)17-13-14-9-6-5-7-10-14/h5-12,16-17H,3-4,13H2,1-2H3/i16D
InChIKeyXRODPCPOSSJQTN-QNLPYAOMSA-N
MW340.40 g/mol
LogP4.80
Rot. Bonds9

About N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine

N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine (PubChem CID 10545108) has the molecular formula C16H22NO3PS and a molecular weight of 340.40 g/mol. Its IUPAC name is N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine
PubChem CID10545108
Molecular FormulaC16H22NO3PS
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC NameN-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine
SMILES[2H]C(NCc1ccccc1)(c1cccs1)P(=O)(OCC)OCC
InChIInChI=1S/C16H22NO3PS/c1-3-19-21(18,20-4-2)16(15-11-8-12-22-15)17-13-14-9-6-5-7-10-14/h5-12,16-17H,3-4,13H2,1-2H3/i16D
InChIKeyXRODPCPOSSJQTN-QNLPYAOMSA-N
XLogP4.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine 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-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine?
The IUPAC name of N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine (CID 10545108) is N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine is [2H]C(NCc1ccccc1)(c1cccs1)P(=O)(OCC)OCC.
What is the InChIKey of N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine?
The InChIKey is XRODPCPOSSJQTN-QNLPYAOMSA-N. The full InChI is InChI=1S/C16H22NO3PS/c1-3-19-21(18,20-4-2)16(15-11-8-12-22-15)17-13-14-9-6-5-7-10-14/h5-12,16-17H,3-4,13H2,1-2H3/i16D.
What are the key properties of N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine?
N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine has a molecular weight of 340.40 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-deuterio-1-diethoxyphosphoryl-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 10545108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).