7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

C20H18F4N2O5S — CID 164541921

IUPAC7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCOCO[C@@H](CO)CSc1c(-c2ccc(F)cc2)c(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C20H18F4N2O5S/c1-30-9-31-12(7-27)8-32-17-15(10-2-4-11(21)5-3-10)14(20(22,23)24)6-13-16(17)25-19(29)26-18(13)28/h2-6,12,27H,7-9H2,1H3,(H2,25,26,28,29)/t12-/m0/s1
InChIKeyXUMBZGYDEXECKR-LBPRGKRZSA-N
MW474.43 g/mol
LogP3.11
Rot. Bonds8

About 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 164541921) has the molecular formula C20H18F4N2O5S and a molecular weight of 474.43 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID164541921
Molecular FormulaC20H18F4N2O5S
Molecular Weight474.43 g/mol
Exact Mass474.09
IUPAC Name7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCOCO[C@@H](CO)CSc1c(-c2ccc(F)cc2)c(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C20H18F4N2O5S/c1-30-9-31-12(7-27)8-32-17-15(10-2-4-11(21)5-3-10)14(20(22,23)24)6-13-16(17)25-19(29)26-18(13)28/h2-6,12,27H,7-9H2,1H3,(H2,25,26,28,29)/t12-/m0/s1
InChIKeyXUMBZGYDEXECKR-LBPRGKRZSA-N
XLogP3.11
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164542099
7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164541396
3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid
CID 156507181
6-chloro-7-(3-chloro-4-fluorophenyl)-8-[(2S)-3-hydroxy-2-methoxypropyl]sulfanyl-1H-quinazoline-2,4-dione
CID 164740101
8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 175797291
7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164541776
7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 169267974
7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 170319879
CID 169267971
CID 169267971
7-(3-chloro-4-fluorophenyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164542125
7-bromo-8-fluoro-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164904477
7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 170319883

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 164541921) is 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is COCO[C@@H](CO)CSc1c(-c2ccc(F)cc2)c(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is XUMBZGYDEXECKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F4N2O5S/c1-30-9-31-12(7-27)8-32-17-15(10-2-4-11(21)5-3-10)14(20(22,23)24)6-13-16(17)25-19(29)26-18(13)28/h2-6,12,27H,7-9H2,1H3,(H2,25,26,28,29)/t12-/m0/s1.
What are the key properties of 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 474.43 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 164541921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).