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

C12H12BrClN2O4S — CID 156506889

IUPAC7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione
SMILESCOCC(O)CSc1c(Br)c(Cl)cc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C12H12BrClN2O4S/c1-20-3-5(17)4-21-10-8(13)7(14)2-6-9(10)15-12(19)16-11(6)18/h2,5,17H,3-4H2,1H3,(H2,15,16,18,19)
InChIKeyJYLBRESJVWTPPZ-UHFFFAOYSA-N
MW395.66 g/mol
LogP1.73
Rot. Bonds5

About 7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione

7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione (PubChem CID 156506889) has the molecular formula C12H12BrClN2O4S and a molecular weight of 395.66 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione
PubChem CID156506889
Molecular FormulaC12H12BrClN2O4S
Molecular Weight395.66 g/mol
Exact Mass393.94
IUPAC Name7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione
SMILESCOCC(O)CSc1c(Br)c(Cl)cc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C12H12BrClN2O4S/c1-20-3-5(17)4-21-10-8(13)7(14)2-6-9(10)15-12(19)16-11(6)18/h2,5,17H,3-4H2,1H3,(H2,15,16,18,19)
InChIKeyJYLBRESJVWTPPZ-UHFFFAOYSA-N
XLogP1.73
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.66
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione (CID 156506889) is 7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione is COCC(O)CSc1c(Br)c(Cl)cc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione?
The InChIKey is JYLBRESJVWTPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O4S/c1-20-3-5(17)4-21-10-8(13)7(14)2-6-9(10)15-12(19)16-11(6)18/h2,5,17H,3-4H2,1H3,(H2,15,16,18,19).
What are the key properties of 7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione?
7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione has a molecular weight of 395.66 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-8-(2-hydroxy-3-methoxypropyl)sulfanyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 156506889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).