4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one

C18H15BrN2O2S — CID 46834973

IUPAC4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)NC3=C2CSc2ccccc23)cc1Br
InChIInChI=1S/C18H15BrN2O2S/c1-23-14-7-6-10(8-13(14)19)16-12-9-24-15-5-3-2-4-11(15)17(12)21-18(22)20-16/h2-8,16H,9H2,1H3,(H2,20,21,22)
InChIKeyXMVLCPNWVGAQJO-UHFFFAOYSA-N
MW403.30 g/mol
LogP4.33
Rot. Bonds2

About 4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one

4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one (PubChem CID 46834973) has the molecular formula C18H15BrN2O2S and a molecular weight of 403.30 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one
PubChem CID46834973
Molecular FormulaC18H15BrN2O2S
Molecular Weight403.30 g/mol
Exact Mass402.00
IUPAC Name4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)NC3=C2CSc2ccccc23)cc1Br
InChIInChI=1S/C18H15BrN2O2S/c1-23-14-7-6-10(8-13(14)19)16-12-9-24-15-5-3-2-4-11(15)17(12)21-18(22)20-16/h2-8,16H,9H2,1H3,(H2,20,21,22)
InChIKeyXMVLCPNWVGAQJO-UHFFFAOYSA-N
XLogP4.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one (CID 46834973) is 4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one is COc1ccc(C2NC(=O)NC3=C2CSc2ccccc23)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one?
The InChIKey is XMVLCPNWVGAQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2S/c1-23-14-7-6-10(8-13(14)19)16-12-9-24-15-5-3-2-4-11(15)17(12)21-18(22)20-16/h2-8,16H,9H2,1H3,(H2,20,21,22).
What are the key properties of 4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one?
4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one has a molecular weight of 403.30 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)-1,3,4,5-tetrahydrothiochromeno[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 46834973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).