4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide

C18H14F3N3O2S — CID 95157040

IUPAC4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide
SMILESO=C(N[C@H](CC(F)(F)F)c1ccccc1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)9-14(10-4-2-1-3-5-10)22-15(25)11-6-7-12-13(8-11)23-17(27)24-16(12)26/h1-8,14H,9H2,(H,22,25)(H2,23,24,26,27)/t14-/m1/s1
InChIKeyNOSIXYVQSAUYOI-CQSZACIVSA-N
MW393.39 g/mol
LogP4.01
Rot. Bonds4

About 4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide

4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide (PubChem CID 95157040) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is 4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide
PubChem CID95157040
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide
SMILESO=C(N[C@H](CC(F)(F)F)c1ccccc1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)9-14(10-4-2-1-3-5-10)22-15(25)11-6-7-12-13(8-11)23-17(27)24-16(12)26/h1-8,14H,9H2,(H,22,25)(H2,23,24,26,27)/t14-/m1/s1
InChIKeyNOSIXYVQSAUYOI-CQSZACIVSA-N
XLogP4.01
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide with MolForge

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Related Compounds

4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide
CID 51127070
N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95160496
N-[(2S)-1-cyanopropan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95049823
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51115908
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51114332
N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95153025
N-methyl-4-oxo-N-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95150502
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 75414966
N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124775
N-[(1S,3S)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124774
N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427144
4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99793491

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide?
The IUPAC name of 4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide (CID 95157040) is 4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for 4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide is O=C(N[C@H](CC(F)(F)F)c1ccccc1)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of 4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide?
The InChIKey is NOSIXYVQSAUYOI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c19-18(20,21)9-14(10-4-2-1-3-5-10)22-15(25)11-6-7-12-13(8-11)23-17(27)24-16(12)26/h1-8,14H,9H2,(H,22,25)(H2,23,24,26,27)/t14-/m1/s1.
What are the key properties of 4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide?
4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide has a molecular weight of 393.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 95157040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).