3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one

C15H13N3O5S — CID 47021746

IUPAC3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O5S/c19-11(8-23-12-3-1-2-10(6-12)18(21)22)7-17-9-16-13-4-5-24-14(13)15(17)20/h1-6,9,11,19H,7-8H2
InChIKeyCCNRZDXOEHWQCB-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.81
Rot. Bonds6

About 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one

3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 47021746) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID47021746
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O5S/c19-11(8-23-12-3-1-2-10(6-12)18(21)22)7-17-9-16-13-4-5-24-14(13)15(17)20/h1-6,9,11,19H,7-8H2
InChIKeyCCNRZDXOEHWQCB-UHFFFAOYSA-N
XLogP1.81
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
CID 47021750
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one
CID 51119555
(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 31688819
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 97243187
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 24654149
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
CID 17472535

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one (CID 47021746) is 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2ncn1CC(O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CCNRZDXOEHWQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c19-11(8-23-12-3-1-2-10(6-12)18(21)22)7-17-9-16-13-4-5-24-14(13)15(17)20/h1-6,9,11,19H,7-8H2.
What are the key properties of 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one?
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 347.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 47021746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).