3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide

C18H13F4N3O2S2 — CID 112842778

IUPAC3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
SMILESO=C(NCCSC(F)(F)F)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1
InChIInChI=1S/C18H13F4N3O2S2/c19-12-3-1-2-4-14(12)25-16(27)11-6-5-10(9-13(11)24-17(25)28)15(26)23-7-8-29-18(20,21)22/h1-6,9H,7-8H2,(H,23,26)(H,24,28)
InChIKeyAKTFZFZBVPTVHJ-UHFFFAOYSA-N
MW443.45 g/mol
LogP4.17
Rot. Bonds5

About 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide

3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide (PubChem CID 112842778) has the molecular formula C18H13F4N3O2S2 and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
PubChem CID112842778
Molecular FormulaC18H13F4N3O2S2
Molecular Weight443.45 g/mol
Exact Mass443.04
IUPAC Name3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
SMILESO=C(NCCSC(F)(F)F)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1
InChIInChI=1S/C18H13F4N3O2S2/c19-12-3-1-2-4-14(12)25-16(27)11-6-5-10(9-13(11)24-17(25)28)15(26)23-7-8-29-18(20,21)22/h1-6,9H,7-8H2,(H,23,26)(H,24,28)
InChIKeyAKTFZFZBVPTVHJ-UHFFFAOYSA-N
XLogP4.17
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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)-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
N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827582
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-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
[(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-[4-(triazol-2-yl)phenyl]-1H-quinazoline-7-carboxamide
CID 112841867
3-(2,3-dimethylphenyl)-N-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51110508
N-[6-(diethylamino)-3-pyridinyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112842711

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide (CID 112842778) is 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide is O=C(NCCSC(F)(F)F)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1.
What is the InChIKey of 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide?
The InChIKey is AKTFZFZBVPTVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O2S2/c19-12-3-1-2-4-14(12)25-16(27)11-6-5-10(9-13(11)24-17(25)28)15(26)23-7-8-29-18(20,21)22/h1-6,9H,7-8H2,(H,23,26)(H,24,28).
What are the key properties of 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide?
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 112842778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).