CID 159620252

C18H26N2O6P2S2 — CID 159620252

IUPAC—
SMILESC.C.CC(=O)CCN1C(=O)C=CC1=O.CC(=O)CCN1C(=O)C=CC1=O.S=PP=S
InChIInChI=1S/2C8H9NO3.2CH4.P2S2/c2*1-6(10)4-5-9-7(11)2-3-8(9)12;;;3-1-2-4/h2*2-3H,4-5H2,1H3;2*1H4;
InChIKeyMNUPNGNDLZYQTH-UHFFFAOYSA-N
MW492.50 g/mol
LogP2.77
Rot. Bonds7

About CID 159620252

CID 159620252 (PubChem CID 159620252) has the molecular formula C18H26N2O6P2S2 and a molecular weight of 492.50 g/mol.

Molecular Properties

Compound NameCID 159620252
PubChem CID159620252
Molecular FormulaC18H26N2O6P2S2
Molecular Weight492.50 g/mol
Exact Mass492.07
IUPAC Name—
SMILESC.C.CC(=O)CCN1C(=O)C=CC1=O.CC(=O)CCN1C(=O)C=CC1=O.S=PP=S
InChIInChI=1S/2C8H9NO3.2CH4.P2S2/c2*1-6(10)4-5-9-7(11)2-3-8(9)12;;;3-1-2-4/h2*2-3H,4-5H2,1H3;2*1H4;
InChIKeyMNUPNGNDLZYQTH-UHFFFAOYSA-N
XLogP2.77
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 159620252 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 CID 159620252?
The IUPAC name of CID 159620252 (CID 159620252) is not available.
What is the SMILES notation for CID 159620252?
The canonical SMILES for CID 159620252 is C.C.CC(=O)CCN1C(=O)C=CC1=O.CC(=O)CCN1C(=O)C=CC1=O.S=PP=S.
What is the InChIKey of CID 159620252?
The InChIKey is MNUPNGNDLZYQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9NO3.2CH4.P2S2/c2*1-6(10)4-5-9-7(11)2-3-8(9)12;;;3-1-2-4/h2*2-3H,4-5H2,1H3;2*1H4;.
What are the key properties of CID 159620252?
CID 159620252 has a molecular weight of 492.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159620252 is sourced from PubChem (CID 159620252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).