8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

C13H13F3N2O4S — CID 175797291

IUPAC8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCOC(CO)CSc1cc(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C13H13F3N2O4S/c1-22-7(4-19)5-23-9-3-6(13(14,15)16)2-8-10(9)17-12(21)18-11(8)20/h2-3,7,19H,4-5H2,1H3,(H2,17,18,20,21)
InChIKeyUXEOCCIGRJBGBB-UHFFFAOYSA-N
MW350.32 g/mol
LogP1.33
Rot. Bonds5

About 8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 175797291) has the molecular formula C13H13F3N2O4S and a molecular weight of 350.32 g/mol. Its IUPAC name is 8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID175797291
Molecular FormulaC13H13F3N2O4S
Molecular Weight350.32 g/mol
Exact Mass350.05
IUPAC Name8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCOC(CO)CSc1cc(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C13H13F3N2O4S/c1-22-7(4-19)5-23-9-3-6(13(14,15)16)2-8-10(9)17-12(21)18-11(8)20/h2-3,7,19H,4-5H2,1H3,(H2,17,18,20,21)
InChIKeyUXEOCCIGRJBGBB-UHFFFAOYSA-N
XLogP1.33
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 175797291) is 8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is COC(CO)CSc1cc(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is UXEOCCIGRJBGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4S/c1-22-7(4-19)5-23-9-3-6(13(14,15)16)2-8-10(9)17-12(21)18-11(8)20/h2-3,7,19H,4-5H2,1H3,(H2,17,18,20,21).
What are the key properties of 8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 350.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 175797291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).