N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C18H14F3N3O3S — CID 86916736

IUPACN-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)10-5-6-14(25)13(9-10)22-15(26)7-8-24-16(27)11-3-1-2-4-12(11)23-17(24)28/h1-6,9,25H,7-8H2,(H,22,26)(H,23,28)
InChIKeyKTVJDZTYXIHKEL-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.81
Rot. Bonds4

About N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 86916736) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID86916736
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC NameN-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)10-5-6-14(25)13(9-10)22-15(26)7-8-24-16(27)11-3-1-2-4-12(11)23-17(24)28/h1-6,9,25H,7-8H2,(H,22,26)(H,23,28)
InChIKeyKTVJDZTYXIHKEL-UHFFFAOYSA-N
XLogP3.81
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903112
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one
CID 56771563
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 30291578
N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 55949267
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide
CID 55589451
N'-[2-(1H-indol-3-yl)acetyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanehydrazide
CID 24665687
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 27760595
N-[(1R)-1-cyano-2,2-dimethylpropyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 97039092
N-[2-(3-fluorophenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 24550702
N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 37359882
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,3-diphenylpropanamide
CID 166322824

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 86916736) is N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1cc(C(F)(F)F)ccc1O.
What is the InChIKey of N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is KTVJDZTYXIHKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c19-18(20,21)10-5-6-14(25)13(9-10)22-15(26)7-8-24-16(27)11-3-1-2-4-12(11)23-17(24)28/h1-6,9,25H,7-8H2,(H,22,26)(H,23,28).
What are the key properties of N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 409.39 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 86916736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).