[4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate

C22H19FN2O3S — CID 110529068

IUPAC[4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate
SMILESCN1C(=S)NC(c2ccc(OC(=O)c3ccc(F)cc3)cc2)C2=C1CCCC2=O
InChIInChI=1S/C22H19FN2O3S/c1-25-17-3-2-4-18(26)19(17)20(24-22(25)29)13-7-11-16(12-8-13)28-21(27)14-5-9-15(23)10-6-14/h5-12,20H,2-4H2,1H3,(H,24,29)
InChIKeyBLFOPIXXJQDJET-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.91
Rot. Bonds3

About [4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate

[4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate (PubChem CID 110529068) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is [4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate
PubChem CID110529068
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name[4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate
SMILESCN1C(=S)NC(c2ccc(OC(=O)c3ccc(F)cc3)cc2)C2=C1CCCC2=O
InChIInChI=1S/C22H19FN2O3S/c1-25-17-3-2-4-18(26)19(17)20(24-22(25)29)13-7-11-16(12-8-13)28-21(27)14-5-9-15(23)10-6-14/h5-12,20H,2-4H2,1H3,(H,24,29)
InChIKeyBLFOPIXXJQDJET-UHFFFAOYSA-N
XLogP3.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate with MolForge

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Related Compounds

1-methyl-4-(4-pentoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528799
4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529170
[4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate
CID 110528164
4-(3-methoxy-4-propan-2-yloxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528803
1-methyl-4-(3-phenylmethoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528892
ethyl (4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
CID 1241106
4-(3,5-dibromo-2-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529172
N-(4-fluorophenyl)-2-[4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 3499493
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528099
4-(2-bromo-3,4-dimethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529074
4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528795

Frequently Asked Questions

What is the IUPAC name of [4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate?
The IUPAC name of [4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate (CID 110529068) is [4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate is CN1C(=S)NC(c2ccc(OC(=O)c3ccc(F)cc3)cc2)C2=C1CCCC2=O.
What is the InChIKey of [4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate?
The InChIKey is BLFOPIXXJQDJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-25-17-3-2-4-18(26)19(17)20(24-22(25)29)13-7-11-16(12-8-13)28-21(27)14-5-9-15(23)10-6-14/h5-12,20H,2-4H2,1H3,(H,24,29).
What are the key properties of [4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate?
[4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate has a molecular weight of 410.47 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate is sourced from PubChem (CID 110529068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).