4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide

C14H14F3N3O3S — CID 51127070

IUPAC4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide
SMILESCC(COCC(F)(F)F)NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C14H14F3N3O3S/c1-7(5-23-6-14(15,16)17)18-11(21)8-2-3-9-10(4-8)19-13(24)20-12(9)22/h2-4,7H,5-6H2,1H3,(H,18,21)(H2,19,20,22,24)
InChIKeyJQVCLRKOVJSLMN-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.28
Rot. Bonds5

About 4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide

4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide (PubChem CID 51127070) has the molecular formula C14H14F3N3O3S and a molecular weight of 361.35 g/mol. Its IUPAC name is 4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide
PubChem CID51127070
Molecular FormulaC14H14F3N3O3S
Molecular Weight361.35 g/mol
Exact Mass361.07
IUPAC Name4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide
SMILESCC(COCC(F)(F)F)NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C14H14F3N3O3S/c1-7(5-23-6-14(15,16)17)18-11(21)8-2-3-9-10(4-8)19-13(24)20-12(9)22/h2-4,7H,5-6H2,1H3,(H,18,21)(H2,19,20,22,24)
InChIKeyJQVCLRKOVJSLMN-UHFFFAOYSA-N
XLogP2.28
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-cyanopropan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95049823
4-oxo-2-sulfanylidene-N-[(1R)-3,3,3-trifluoro-1-phenylpropyl]-1H-quinazoline-7-carboxamide
CID 95157040
N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide
CID 94798374
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51115908
4-oxo-N-[(2S)-4-[(2R)-oxolan-2-yl]butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99793491
N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95153025
N-[(1S)-1-(2-methoxyphenyl)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 95160496
4-oxo-N-[[(2R,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814346
4-oxo-N-[[(2S,3R)-2-propan-2-yloxan-3-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 99814347
N-(3,5-dimethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 46427144
3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
CID 95044749
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51114332

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide?
The IUPAC name of 4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide (CID 51127070) is 4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for 4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide is CC(COCC(F)(F)F)NC(=O)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of 4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide?
The InChIKey is JQVCLRKOVJSLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3S/c1-7(5-23-6-14(15,16)17)18-11(21)8-2-3-9-10(4-8)19-13(24)20-12(9)22/h2-4,7H,5-6H2,1H3,(H,18,21)(H2,19,20,22,24).
What are the key properties of 4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide?
4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide has a molecular weight of 361.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51127070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).