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

C20H17ClF4N2O5S — CID 164542099

IUPAC7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCOCO[C@H](CO)CSc1c(-c2ccc(F)c(Cl)c2)c(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C20H17ClF4N2O5S/c1-31-8-32-10(6-28)7-33-17-15(9-2-3-14(22)13(21)4-9)12(20(23,24)25)5-11-16(17)26-19(30)27-18(11)29/h2-5,10,28H,6-8H2,1H3,(H2,26,27,29,30)/t10-/m1/s1
InChIKeyNFUCRPUBQBLZJI-SNVBAGLBSA-N
MW508.88 g/mol
LogP3.77
Rot. Bonds8

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

7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 164542099) has the molecular formula C20H17ClF4N2O5S and a molecular weight of 508.88 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID164542099
Molecular FormulaC20H17ClF4N2O5S
Molecular Weight508.88 g/mol
Exact Mass508.05
IUPAC Name7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCOCO[C@H](CO)CSc1c(-c2ccc(F)c(Cl)c2)c(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C20H17ClF4N2O5S/c1-31-8-32-10(6-28)7-33-17-15(9-2-3-14(22)13(21)4-9)12(20(23,24)25)5-11-16(17)26-19(30)27-18(11)29/h2-5,10,28H,6-8H2,1H3,(H2,26,27,29,30)/t10-/m1/s1
InChIKeyNFUCRPUBQBLZJI-SNVBAGLBSA-N
XLogP3.77
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.88
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 164542099) is 7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is COCO[C@H](CO)CSc1c(-c2ccc(F)c(Cl)c2)c(C(F)(F)F)cc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is NFUCRPUBQBLZJI-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H17ClF4N2O5S/c1-31-8-32-10(6-28)7-33-17-15(9-2-3-14(22)13(21)4-9)12(20(23,24)25)5-11-16(17)26-19(30)27-18(11)29/h2-5,10,28H,6-8H2,1H3,(H2,26,27,29,30)/t10-/m1/s1.
What are the key properties of 7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 508.88 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 164542099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).