4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate

C23H15FN3O4S- — CID 3259325

IUPAC4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate
SMILESO=C([O-])c1ccc(CNC(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C23H16FN3O4S/c24-16-6-8-17(9-7-16)27-21(29)18-10-5-15(11-19(18)26-23(27)32)20(28)25-12-13-1-3-14(4-2-13)22(30)31/h1-11H,12H2,(H,25,28)(H,26,32)(H,30,31)/p-1
InChIKeyBDXVXUPHSQLZIG-UHFFFAOYSA-M
MW448.46 g/mol
LogP2.48
Rot. Bonds5

About 4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate

4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate (PubChem CID 3259325) has the molecular formula C23H15FN3O4S- and a molecular weight of 448.46 g/mol. Its IUPAC name is 4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Name4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate
PubChem CID3259325
Molecular FormulaC23H15FN3O4S-
Molecular Weight448.46 g/mol
Exact Mass448.08
IUPAC Name4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate
SMILESO=C([O-])c1ccc(CNC(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c3c2)cc1
InChIInChI=1S/C23H16FN3O4S/c24-16-6-8-17(9-7-16)27-21(29)18-10-5-15(11-19(18)26-23(27)32)20(28)25-12-13-1-3-14(4-2-13)22(30)31/h1-11H,12H2,(H,25,28)(H,26,32)(H,30,31)/p-1
InChIKeyBDXVXUPHSQLZIG-UHFFFAOYSA-M
XLogP2.48
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 4592931
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23908588
N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
methyl 3-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289155
3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 3324451
N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 18204234
N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4993954
3-(2-fluorophenyl)-N-(naphthalen-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112816277
methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289182
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51114332
N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 1309766
N-(1H-indol-2-ylmethyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 86873323

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate?
The IUPAC name of 4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate (CID 3259325) is 4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for 4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate?
The canonical SMILES for 4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate is O=C([O-])c1ccc(CNC(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c3c2)cc1.
What is the InChIKey of 4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate?
The InChIKey is BDXVXUPHSQLZIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16FN3O4S/c24-16-6-8-17(9-7-16)27-21(29)18-10-5-15(11-19(18)26-23(27)32)20(28)25-12-13-1-3-14(4-2-13)22(30)31/h1-11H,12H2,(H,25,28)(H,26,32)(H,30,31)/p-1.
What are the key properties of 4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate?
4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate has a molecular weight of 448.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 3259325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).