6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione

C18H14Cl2F2N2O3S2 — CID 156520097

IUPAC6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione
SMILESCSC(CO)CSc1c(-c2cc(Cl)c(F)cc2F)c(Cl)cc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C18H14Cl2F2N2O3S2/c1-28-7(5-25)6-29-16-14(8-2-10(19)13(22)4-12(8)21)11(20)3-9-15(16)23-18(27)24-17(9)26/h2-4,7,25H,5-6H2,1H3,(H2,23,24,26,27)
InChIKeyZCVMUJMZWHOASM-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.28
Rot. Bonds6

About 6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione

6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione (PubChem CID 156520097) has the molecular formula C18H14Cl2F2N2O3S2 and a molecular weight of 479.36 g/mol. Its IUPAC name is 6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione
PubChem CID156520097
Molecular FormulaC18H14Cl2F2N2O3S2
Molecular Weight479.36 g/mol
Exact Mass477.98
IUPAC Name6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione
SMILESCSC(CO)CSc1c(-c2cc(Cl)c(F)cc2F)c(Cl)cc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C18H14Cl2F2N2O3S2/c1-28-7(5-25)6-29-16-14(8-2-10(19)13(22)4-12(8)21)11(20)3-9-15(16)23-18(27)24-17(9)26/h2-4,7,25H,5-6H2,1H3,(H2,23,24,26,27)
InChIKeyZCVMUJMZWHOASM-UHFFFAOYSA-N
XLogP4.28
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-(3-chloro-4-fluorophenyl)-8-[(2S)-3-hydroxy-2-methoxypropyl]sulfanyl-1H-quinazoline-2,4-dione
CID 164740101
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
7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164541921
7-bromo-6-chloro-8-fluoro-1H-quinazoline-2,4-dione
CID 118010690
7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 169267974
8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 175797291
CID 169267971
CID 169267971
7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 170319879
3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid
CID 156507181
8-chloro-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 156808240
7-(3-chloro-4-fluorophenyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164542125

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione?
The IUPAC name of 6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione (CID 156520097) is 6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione is CSC(CO)CSc1c(-c2cc(Cl)c(F)cc2F)c(Cl)cc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione?
The InChIKey is ZCVMUJMZWHOASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F2N2O3S2/c1-28-7(5-25)6-29-16-14(8-2-10(19)13(22)4-12(8)21)11(20)3-9-15(16)23-18(27)24-17(9)26/h2-4,7,25H,5-6H2,1H3,(H2,23,24,26,27).
What are the key properties of 6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione?
6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione has a molecular weight of 479.36 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 156520097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).