methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate

C18H16FN3O4S — CID 53490167

IUPACmethyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(N)c(SCCOc3ccc(F)cc3)nc2c1
InChIInChI=1S/C18H16FN3O4S/c1-25-17(24)11-2-7-14-15(10-11)21-18(22(20)16(14)23)27-9-8-26-13-5-3-12(19)4-6-13/h2-7,10H,8-9,20H2,1H3
InChIKeyGGUIWVQBAITILT-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.21
Rot. Bonds6

About methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate

methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate (PubChem CID 53490167) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
PubChem CID53490167
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Namemethyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(N)c(SCCOc3ccc(F)cc3)nc2c1
InChIInChI=1S/C18H16FN3O4S/c1-25-17(24)11-2-7-14-15(10-11)21-18(22(20)16(14)23)27-9-8-26-13-5-3-12(19)4-6-13/h2-7,10H,8-9,20H2,1H3
InChIKeyGGUIWVQBAITILT-UHFFFAOYSA-N
XLogP2.21
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate 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 methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate (CID 53490167) is methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(N)c(SCCOc3ccc(F)cc3)nc2c1.
What is the InChIKey of methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The InChIKey is GGUIWVQBAITILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-25-17(24)11-2-7-14-15(10-11)21-18(22(20)16(14)23)27-9-8-26-13-5-3-12(19)4-6-13/h2-7,10H,8-9,20H2,1H3.
What are the key properties of methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate?
methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 53490167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).