N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C21H13F2N3O2S — CID 23822188

IUPACN,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C21H13F2N3O2S/c22-13-2-6-15(7-3-13)24-19(27)12-1-10-17-18(11-12)25-21(29)26(20(17)28)16-8-4-14(23)5-9-16/h1-11H,(H,24,27)(H,25,29)
InChIKeyQLKNBILNWNNBNN-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.58
Rot. Bonds3

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

N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 23822188) has the molecular formula C21H13F2N3O2S and a molecular weight of 409.42 g/mol. Its IUPAC name is N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID23822188
Molecular FormulaC21H13F2N3O2S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC NameN,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C21H13F2N3O2S/c22-13-2-6-15(7-3-13)24-19(27)12-1-10-17-18(11-12)25-21(29)26(20(17)28)16-8-4-14(23)5-9-16/h1-11H,(H,24,27)(H,25,29)
InChIKeyQLKNBILNWNNBNN-UHFFFAOYSA-N
XLogP4.58
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide;N,N-dimethylformamide
CID 126478539
N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 15994607
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide
CID 112841867
4-[[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]methyl]benzoate
CID 3259325
N,N-diethyl-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4993954
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3639013
N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3408389
3-(4-methoxyphenyl)-4-oxo-N-pyridin-3-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5143124
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92652877
N-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4080808

Frequently Asked Questions

What is the IUPAC name of N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 23822188) is N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1.
What is the InChIKey of N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is QLKNBILNWNNBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O2S/c22-13-2-6-15(7-3-13)24-19(27)12-1-10-17-18(11-12)25-21(29)26(20(17)28)16-8-4-14(23)5-9-16/h1-11H,(H,24,27)(H,25,29).
What are the key properties of N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 23822188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).