2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C14H13BrN2O2S — CID 171526639

IUPAC2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCOc1cc(Br)ccc1-c1nc2c(c(=O)[nH]1)CSCC2
InChIInChI=1S/C14H13BrN2O2S/c1-19-12-6-8(15)2-3-9(12)13-16-11-4-5-20-7-10(11)14(18)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyOISKZYQATUUKRG-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.00
Rot. Bonds2

About 2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 171526639) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID171526639
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCOc1cc(Br)ccc1-c1nc2c(c(=O)[nH]1)CSCC2
InChIInChI=1S/C14H13BrN2O2S/c1-19-12-6-8(15)2-3-9(12)13-16-11-4-5-20-7-10(11)14(18)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyOISKZYQATUUKRG-UHFFFAOYSA-N
XLogP3.00
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 171526639) is 2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is COc1cc(Br)ccc1-c1nc2c(c(=O)[nH]1)CSCC2.
What is the InChIKey of 2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is OISKZYQATUUKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-19-12-6-8(15)2-3-9(12)13-16-11-4-5-20-7-10(11)14(18)17-13/h2-3,6H,4-5,7H2,1H3,(H,16,17,18).
What are the key properties of 2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 353.24 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 171526639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).