4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid

C14H19N2O5PS — CID 163399387

IUPAC4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid
SMILESCOc1cc2ncnc(SCCCCP(=O)(O)O)c2cc1OC
InChIInChI=1S/C14H19N2O5PS/c1-20-12-7-10-11(8-13(12)21-2)15-9-16-14(10)23-6-4-3-5-22(17,18)19/h7-9H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyNQERHAUHAOURKC-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.70
Rot. Bonds8

About 4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid

4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid (PubChem CID 163399387) has the molecular formula C14H19N2O5PS and a molecular weight of 358.36 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid
PubChem CID163399387
Molecular FormulaC14H19N2O5PS
Molecular Weight358.36 g/mol
Exact Mass358.08
IUPAC Name4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid
SMILESCOc1cc2ncnc(SCCCCP(=O)(O)O)c2cc1OC
InChIInChI=1S/C14H19N2O5PS/c1-20-12-7-10-11(8-13(12)21-2)15-9-16-14(10)23-6-4-3-5-22(17,18)19/h7-9H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyNQERHAUHAOURKC-UHFFFAOYSA-N
XLogP2.70
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide
CID 162239078
6,7-dimethoxy-4-phenylsulfanylquinazoline
CID 141248835
2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-5-methyl-1,3,4-thiadiazole
CID 71461003
2-(6,7-dimethoxyquinazolin-4-yl)-2-oxoacetaldehyde
CID 174905509
6,7-dimethoxy-4-methylquinazoline
CID 4319422
[[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-hydroxyphosphoryl]methylphosphonic acid
CID 10181663
3-(6-methoxy-4-methylsulfanylquinazolin-7-yl)prop-2-yn-1-ol
CID 68677156
3-(7-methoxyquinazolin-4-yl)sulfanylpropanoic acid
CID 21003198
6,7-dimethoxy-4-pyridin-2-ylsulfanylquinazoline
CID 2808855
[4-(6,7-dimethoxyquinazolin-4-yl)cyclohexyl] ethyl hydrogen phosphate
CID 175544920
4-bromo-6-butoxy-7-methoxyquinazoline
CID 177191947
6,7-dimethoxy-4-propylquinazoline
CID 4077807

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid?
The IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid (CID 163399387) is 4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid.
What is the SMILES notation for 4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid?
The canonical SMILES for 4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid is COc1cc2ncnc(SCCCCP(=O)(O)O)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid?
The InChIKey is NQERHAUHAOURKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O5PS/c1-20-12-7-10-11(8-13(12)21-2)15-9-16-14(10)23-6-4-3-5-22(17,18)19/h7-9H,3-6H2,1-2H3,(H2,17,18,19).
What are the key properties of 4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid?
4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid has a molecular weight of 358.36 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid is sourced from PubChem (CID 163399387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).