3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C23H18FN3O3S — CID 112803543

IUPAC3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCC(O)c1ccccc1)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1
InChIInChI=1S/C23H18FN3O3S/c24-17-8-4-5-9-19(17)27-22(30)16-11-10-15(12-18(16)26-23(27)31)21(29)25-13-20(28)14-6-2-1-3-7-14/h1-12,20,28H,13H2,(H,25,29)(H,26,31)
InChIKeyZJJJJULFSIFXOV-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.65
Rot. Bonds5

About 3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 112803543) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID112803543
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC Name3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NCC(O)c1ccccc1)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1
InChIInChI=1S/C23H18FN3O3S/c24-17-8-4-5-9-19(17)27-22(30)16-11-10-15(12-18(16)26-23(27)31)21(29)25-13-20(28)14-6-2-1-3-7-14/h1-12,20,28H,13H2,(H,25,29)(H,26,31)
InChIKeyZJJJJULFSIFXOV-UHFFFAOYSA-N
XLogP3.65
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112821750
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4154748
[(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium
CID 2517949
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
CID 112842778
3-(2-fluorophenyl)-N-(naphthalen-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112816277
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide
CID 112816290
3-(2-fluorophenyl)-4-oxo-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827248
N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112842716
N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827582
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide
CID 112841867
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 75414966
3-(2,3-dimethylphenyl)-N-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51110508

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 112803543) is 3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(NCC(O)c1ccccc1)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1.
What is the InChIKey of 3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is ZJJJJULFSIFXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c24-17-8-4-5-9-19(17)27-22(30)16-11-10-15(12-18(16)26-23(27)31)21(29)25-13-20(28)14-6-2-1-3-7-14/h1-12,20,28H,13H2,(H,25,29)(H,26,31).
What are the key properties of 3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 112803543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).