3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one

C22H19BrN2O4S — CID 42933955

IUPAC3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3ncn(CC(O)COc4cccc(Br)c4)c(=O)c23)cc1
InChIInChI=1S/C22H19BrN2O4S/c1-28-17-7-5-14(6-8-17)19-12-30-21-20(19)22(27)25(13-24-21)10-16(26)11-29-18-4-2-3-15(23)9-18/h2-9,12-13,16,26H,10-11H2,1H3
InChIKeyGOFYERPTWMVCGS-UHFFFAOYSA-N
MW487.38 g/mol
LogP4.34
Rot. Bonds7

About 3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one

3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 42933955) has the molecular formula C22H19BrN2O4S and a molecular weight of 487.38 g/mol. Its IUPAC name is 3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID42933955
Molecular FormulaC22H19BrN2O4S
Molecular Weight487.38 g/mol
Exact Mass486.02
IUPAC Name3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3ncn(CC(O)COc4cccc(Br)c4)c(=O)c23)cc1
InChIInChI=1S/C22H19BrN2O4S/c1-28-17-7-5-14(6-8-17)19-12-30-21-20(19)22(27)25(13-24-21)10-16(26)11-29-18-4-2-3-15(23)9-18/h2-9,12-13,16,26H,10-11H2,1H3
InChIKeyGOFYERPTWMVCGS-UHFFFAOYSA-N
XLogP4.34
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933957
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933956
5-(4-fluorophenyl)-3-(2-hydroxy-3-naphthalen-1-yloxypropyl)thieno[2,3-d]pyrimidin-4-one
CID 24562517
5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
CID 24562605
3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 25485527
3-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 25444084
3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 23408966
5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 992638
3-[(3-bromophenyl)methyl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2076427
3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 24562509
5-(4-fluorophenyl)-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629324
ethyl 3-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883741

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (CID 42933955) is 3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3ncn(CC(O)COc4cccc(Br)c4)c(=O)c23)cc1.
What is the InChIKey of 3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GOFYERPTWMVCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O4S/c1-28-17-7-5-14(6-8-17)19-12-30-21-20(19)22(27)25(13-24-21)10-16(26)11-29-18-4-2-3-15(23)9-18/h2-9,12-13,16,26H,10-11H2,1H3.
What are the key properties of 3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 487.38 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42933955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).