2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H14BrFN2O2S — CID 7536044

IUPAC2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(Br)cc2F)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H14BrFN2O2S/c18-9-5-6-12(11(19)7-9)23-8-14-20-16(22)15-10-3-1-2-4-13(10)24-17(15)21-14/h5-7H,1-4,8H2,(H,20,21,22)
InChIKeyZDDWEMYKGUVUNQ-UHFFFAOYSA-N
MW409.28 g/mol
LogP4.34
Rot. Bonds3

About 2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7536044) has the molecular formula C17H14BrFN2O2S and a molecular weight of 409.28 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID7536044
Molecular FormulaC17H14BrFN2O2S
Molecular Weight409.28 g/mol
Exact Mass407.99
IUPAC Name2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(Br)cc2F)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H14BrFN2O2S/c18-9-5-6-12(11(19)7-9)23-8-14-20-16(22)15-10-3-1-2-4-13(10)24-17(15)21-14/h5-7H,1-4,8H2,(H,20,21,22)
InChIKeyZDDWEMYKGUVUNQ-UHFFFAOYSA-N
XLogP4.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.34
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-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7536044) is 2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(COc2ccc(Br)cc2F)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZDDWEMYKGUVUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O2S/c18-9-5-6-12(11(19)7-9)23-8-14-20-16(22)15-10-3-1-2-4-13(10)24-17(15)21-14/h5-7H,1-4,8H2,(H,20,21,22).
What are the key properties of 2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 409.28 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenoxy)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7536044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).