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

C17H16Cl2N2O3S — CID 26009764

IUPAC3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(C[C@H](O)COc3ccc(Cl)cc3Cl)c(=O)c2c1C
InChIInChI=1S/C17H16Cl2N2O3S/c1-9-10(2)25-16-15(9)17(23)21(8-20-16)6-12(22)7-24-14-4-3-11(18)5-13(14)19/h3-5,8,12,22H,6-7H2,1-2H3/t12-/m0/s1
InChIKeyYZDIXDYQQLRGBL-LBPRGKRZSA-N
MW399.30 g/mol
LogP3.82
Rot. Bonds5

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

3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 26009764) has the molecular formula C17H16Cl2N2O3S and a molecular weight of 399.30 g/mol. Its IUPAC name is 3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID26009764
Molecular FormulaC17H16Cl2N2O3S
Molecular Weight399.30 g/mol
Exact Mass398.03
IUPAC Name3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(C[C@H](O)COc3ccc(Cl)cc3Cl)c(=O)c2c1C
InChIInChI=1S/C17H16Cl2N2O3S/c1-9-10(2)25-16-15(9)17(23)21(8-20-16)6-12(22)7-24-14-4-3-11(18)5-13(14)19/h3-5,8,12,22H,6-7H2,1-2H3/t12-/m0/s1
InChIKeyYZDIXDYQQLRGBL-LBPRGKRZSA-N
XLogP3.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 46529527
3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7629900
3-(3-ethoxy-2-hydroxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 45240631
3-[(2R)-2,3-dihydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7232415
ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate
CID 82771268
3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 36519787
3-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 71899170
(2R)-1-(2,4-dichlorophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 51873051
3-[2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51086565
(2S)-1-(2,4-dichlorophenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol
CID 697663
3-[2-hydroxy-3-(2-methylpropylamino)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115475629
5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 100684487

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 26009764) is 3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(C[C@H](O)COc3ccc(Cl)cc3Cl)c(=O)c2c1C.
What is the InChIKey of 3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YZDIXDYQQLRGBL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S/c1-9-10(2)25-16-15(9)17(23)21(8-20-16)6-12(22)7-24-14-4-3-11(18)5-13(14)19/h3-5,8,12,22H,6-7H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 399.30 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 26009764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).