7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

C24H19ClF3N3O4S — CID 170319883

IUPAC7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(C(F)(F)F)c(Cl)c(SCC(COCc3ccccc3)n3ccccc3=O)c2[nH]1
InChIInChI=1S/C24H19ClF3N3O4S/c25-19-17(24(26,27)28)10-16-20(29-23(34)30-22(16)33)21(19)36-13-15(31-9-5-4-8-18(31)32)12-35-11-14-6-2-1-3-7-14/h1-10,15H,11-13H2,(H2,29,30,33,34)
InChIKeyMJKKXTDNWZXQDA-UHFFFAOYSA-N
MW537.95 g/mol
LogP4.60
Rot. Bonds8

About 7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 170319883) has the molecular formula C24H19ClF3N3O4S and a molecular weight of 537.95 g/mol. Its IUPAC name is 7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID170319883
Molecular FormulaC24H19ClF3N3O4S
Molecular Weight537.95 g/mol
Exact Mass537.07
IUPAC Name7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(C(F)(F)F)c(Cl)c(SCC(COCc3ccccc3)n3ccccc3=O)c2[nH]1
InChIInChI=1S/C24H19ClF3N3O4S/c25-19-17(24(26,27)28)10-16-20(29-23(34)30-22(16)33)21(19)36-13-15(31-9-5-4-8-18(31)32)12-35-11-14-6-2-1-3-7-14/h1-10,15H,11-13H2,(H2,29,30,33,34)
InChIKeyMJKKXTDNWZXQDA-UHFFFAOYSA-N
XLogP4.60
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.95
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

7-chloro-8-[(2S)-2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 169267946
7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 170319879
7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 169267974
7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164542099
7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164541921
3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid
CID 156507181
7-bromo-8-fluoro-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164904477
7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164541396
[(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid
CID 66810813
8-chloro-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 156808240
7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164541776
3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276398

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 170319883) is 7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2cc(C(F)(F)F)c(Cl)c(SCC(COCc3ccccc3)n3ccccc3=O)c2[nH]1.
What is the InChIKey of 7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is MJKKXTDNWZXQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4S/c25-19-17(24(26,27)28)10-16-20(29-23(34)30-22(16)33)21(19)36-13-15(31-9-5-4-8-18(31)32)12-35-11-14-6-2-1-3-7-14/h1-10,15H,11-13H2,(H2,29,30,33,34).
What are the key properties of 7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 537.95 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170319883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).