3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide

C23H15FN6O2S — CID 112841867

IUPAC3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1ccc(-n2nccn2)cc1)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1
InChIInChI=1S/C23H15FN6O2S/c24-18-3-1-2-4-20(18)29-22(32)17-10-5-14(13-19(17)28-23(29)33)21(31)27-15-6-8-16(9-7-15)30-25-11-12-26-30/h1-13H,(H,27,31)(H,28,33)
InChIKeyILBBRWTZGUFPAI-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.02
Rot. Bonds4

About 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide

3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide (PubChem CID 112841867) has the molecular formula C23H15FN6O2S and a molecular weight of 458.48 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide
PubChem CID112841867
Molecular FormulaC23H15FN6O2S
Molecular Weight458.48 g/mol
Exact Mass458.10
IUPAC Name3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1ccc(-n2nccn2)cc1)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1
InChIInChI=1S/C23H15FN6O2S/c24-18-3-1-2-4-20(18)29-22(32)17-10-5-14(13-19(17)28-23(29)33)21(31)27-15-6-8-16(9-7-15)30-25-11-12-26-30/h1-13H,(H,27,31)(H,28,33)
InChIKeyILBBRWTZGUFPAI-UHFFFAOYSA-N
XLogP4.02
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112842711
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4154748
3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112803543
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-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 15994607
3-(2-fluorophenyl)-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112821750
N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 18204234
3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5143124

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide (CID 112841867) is 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide is O=C(Nc1ccc(-n2nccn2)cc1)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1.
What is the InChIKey of 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide?
The InChIKey is ILBBRWTZGUFPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN6O2S/c24-18-3-1-2-4-20(18)29-22(32)17-10-5-14(13-19(17)28-23(29)33)21(31)27-15-6-8-16(9-7-15)30-25-11-12-26-30/h1-13H,(H,27,31)(H,28,33).
What are the key properties of 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide?
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 112841867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).