3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one

C21H16Cl2N2O3S — CID 25485527

IUPAC3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2ncn1C[C@H](O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C21H16Cl2N2O3S/c22-16-7-4-8-17(23)19(16)28-10-14(26)9-25-12-24-20-18(21(25)27)15(11-29-20)13-5-2-1-3-6-13/h1-8,11-12,14,26H,9-10H2/t14-/m0/s1
InChIKeyUGTYPNCCILWRIJ-AWEZNQCLSA-N
MW447.34 g/mol
LogP4.87
Rot. Bonds6

About 3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 25485527) has the molecular formula C21H16Cl2N2O3S and a molecular weight of 447.34 g/mol. Its IUPAC name is 3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID25485527
Molecular FormulaC21H16Cl2N2O3S
Molecular Weight447.34 g/mol
Exact Mass446.03
IUPAC Name3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2ncn1C[C@H](O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C21H16Cl2N2O3S/c22-16-7-4-8-17(23)19(16)28-10-14(26)9-25-12-24-20-18(21(25)27)15(11-29-20)13-5-2-1-3-6-13/h1-8,11-12,14,26H,9-10H2/t14-/m0/s1
InChIKeyUGTYPNCCILWRIJ-AWEZNQCLSA-N
XLogP4.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-3-(2-fluorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 25444084
5-(4-fluorophenyl)-3-(2-hydroxy-3-naphthalen-1-yloxypropyl)thieno[2,3-d]pyrimidin-4-one
CID 24562517
3-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 24562509
3-[3-(3-bromophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933955
3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 42933957
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629149
3-[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 46664575
5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
CID 24562605
3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 9353564
(2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate
CID 992376

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 25485527) is 3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccccc3)csc2ncn1C[C@H](O)COc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is UGTYPNCCILWRIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S/c22-16-7-4-8-17(23)19(16)28-10-14(26)9-25-12-24-20-18(21(25)27)15(11-29-20)13-5-2-1-3-6-13/h1-8,11-12,14,26H,9-10H2/t14-/m0/s1.
What are the key properties of 3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 447.34 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25485527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).