N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide

C20H16F3N3O4S — CID 45491278

IUPACN-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)cnc2c1
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)13-2-1-3-15(9-13)26-11-24-17-8-12(4-5-16(17)19(26)28)18(27)25-14-6-7-31(29,30)10-14/h1-5,8-9,11,14H,6-7,10H2,(H,25,27)
InChIKeyWITGZVOMNKVOLC-UHFFFAOYSA-N
MW451.43 g/mol
LogP2.32
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide

N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide (PubChem CID 45491278) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide
PubChem CID45491278
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)cnc2c1
InChIInChI=1S/C20H16F3N3O4S/c21-20(22,23)13-2-1-3-15(9-13)26-11-24-17-8-12(4-5-16(17)19(26)28)18(27)25-14-6-7-31(29,30)10-14/h1-5,8-9,11,14H,6-7,10H2,(H,25,27)
InChIKeyWITGZVOMNKVOLC-UHFFFAOYSA-N
XLogP2.32
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
N-(1,1-dioxothiolan-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113109725
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
CID 42921507
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
CID 9459828
N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 39854597
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 39854596
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
N-(1,1-dioxothiolan-3-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766510
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692318
3-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-oxoquinazoline-7-carboxamide
CID 39039907
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(5-methyltetrazol-1-yl)benzamide
CID 96558182
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide (CID 45491278) is N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)cnc2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide?
The InChIKey is WITGZVOMNKVOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c21-20(22,23)13-2-1-3-15(9-13)26-11-24-17-8-12(4-5-16(17)19(26)28)18(27)25-14-6-7-31(29,30)10-14/h1-5,8-9,11,14H,6-7,10H2,(H,25,27).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide?
N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide has a molecular weight of 451.43 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazoline-7-carboxamide is sourced from PubChem (CID 45491278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).