3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide

C28H25F3N4O3S — CID 46369761

IUPAC3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)NCCc1ccccc1
InChIInChI=1S/C28H25F3N4O3S/c29-28(30,31)20-9-6-10-21(17-20)33-25(37)18-39-27-34-23-12-5-4-11-22(23)26(38)35(27)16-14-24(36)32-15-13-19-7-2-1-3-8-19/h1-12,17H,13-16,18H2,(H,32,36)(H,33,37)
InChIKeyQLKWAJRDZIMOBM-UHFFFAOYSA-N
MW554.59 g/mol
LogP4.90
Rot. Bonds10

About 3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide

3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide (PubChem CID 46369761) has the molecular formula C28H25F3N4O3S and a molecular weight of 554.59 g/mol. Its IUPAC name is 3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
PubChem CID46369761
Molecular FormulaC28H25F3N4O3S
Molecular Weight554.59 g/mol
Exact Mass554.16
IUPAC Name3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)NCCc1ccccc1
InChIInChI=1S/C28H25F3N4O3S/c29-28(30,31)20-9-6-10-21(17-20)33-25(37)18-39-27-34-23-12-5-4-11-22(23)26(38)35(27)16-14-24(36)32-15-13-19-7-2-1-3-8-19/h1-12,17H,13-16,18H2,(H,32,36)(H,33,37)
InChIKeyQLKWAJRDZIMOBM-UHFFFAOYSA-N
XLogP4.90
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4096952
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7559078
3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 92694655
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42015620
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2474670
N-(3-fluorophenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575276
2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 47087495
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 112780292
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903059
N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
CID 4128968
2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2721868

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide (CID 46369761) is 3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide is O=C(CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O)NCCc1ccccc1.
What is the InChIKey of 3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is QLKWAJRDZIMOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3S/c29-28(30,31)20-9-6-10-21(17-20)33-25(37)18-39-27-34-23-12-5-4-11-22(23)26(38)35(27)16-14-24(36)32-15-13-19-7-2-1-3-8-19/h1-12,17H,13-16,18H2,(H,32,36)(H,33,37).
What are the key properties of 3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide?
3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 554.59 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 46369761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).