3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide

C26H24FN3O4S — CID 46361900

IUPAC3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3cccc(OC)c3)nc2c1
InChIInChI=1S/C26H24FN3O4S/c1-33-12-11-28-24(31)18-9-10-22-23(14-18)29-26(35-16-17-5-3-8-21(13-17)34-2)30(25(22)32)20-7-4-6-19(27)15-20/h3-10,13-15H,11-12,16H2,1-2H3,(H,28,31)
InChIKeyWGWNBGKKROTKNB-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.20
Rot. Bonds9

About 3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide

3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide (PubChem CID 46361900) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
PubChem CID46361900
Molecular FormulaC26H24FN3O4S
Molecular Weight493.56 g/mol
Exact Mass493.15
IUPAC Name3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3cccc(OC)c3)nc2c1
InChIInChI=1S/C26H24FN3O4S/c1-33-12-11-28-24(31)18-9-10-22-23(14-18)29-26(35-16-17-5-3-8-21(13-17)34-2)30(25(22)32)20-7-4-6-19(27)15-20/h3-10,13-15H,11-12,16H2,1-2H3,(H,28,31)
InChIKeyWGWNBGKKROTKNB-UHFFFAOYSA-N
XLogP4.20
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361889
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362112
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361885
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284288
3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
CID 46284599
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 46362504
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46361945
2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515
3-(3,5-dimethylphenyl)-N-(2-methoxyethyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361967
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46362158

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide (CID 46361900) is 3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide is COCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3cccc(OC)c3)nc2c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
The InChIKey is WGWNBGKKROTKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-33-12-11-28-24(31)18-9-10-22-23(14-18)29-26(35-16-17-5-3-8-21(13-17)34-2)30(25(22)32)20-7-4-6-19(27)15-20/h3-10,13-15H,11-12,16H2,1-2H3,(H,28,31).
What are the key properties of 3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide?
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46361900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).