6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one

C22H18BrFN2O3S — CID 25468608

IUPAC6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Br)cc3)cc2ncn1C[C@@H](O)COCc1ccccc1F
InChIInChI=1S/C22H18BrFN2O3S/c23-16-7-5-14(6-8-16)20-9-19-21(30-20)22(28)26(13-25-19)10-17(27)12-29-11-15-3-1-2-4-18(15)24/h1-9,13,17,27H,10-12H2/t17-/m1/s1
InChIKeyHYOUTBPFFJWQLZ-QGZVFWFLSA-N
MW489.37 g/mol
LogP4.60
Rot. Bonds7

About 6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one

6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 25468608) has the molecular formula C22H18BrFN2O3S and a molecular weight of 489.37 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID25468608
Molecular FormulaC22H18BrFN2O3S
Molecular Weight489.37 g/mol
Exact Mass488.02
IUPAC Name6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Br)cc3)cc2ncn1C[C@@H](O)COCc1ccccc1F
InChIInChI=1S/C22H18BrFN2O3S/c23-16-7-5-14(6-8-16)20-9-19-21(30-20)22(28)26(13-25-19)10-17(27)12-29-11-15-3-1-2-4-18(15)24/h1-9,13,17,27H,10-12H2/t17-/m1/s1
InChIKeyHYOUTBPFFJWQLZ-QGZVFWFLSA-N
XLogP4.60
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one (CID 25468608) is 6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Br)cc3)cc2ncn1C[C@@H](O)COCc1ccccc1F.
What is the InChIKey of 6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HYOUTBPFFJWQLZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18BrFN2O3S/c23-16-7-5-14(6-8-16)20-9-19-21(30-20)22(28)26(13-25-19)10-17(27)12-29-11-15-3-1-2-4-18(15)24/h1-9,13,17,27H,10-12H2/t17-/m1/s1.
What are the key properties of 6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 489.37 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 25468608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).