6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one

C21H16FN3O5S — CID 47021750

IUPAC6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(F)cc3)cc2ncn1CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16FN3O5S/c22-14-6-4-13(5-7-14)19-9-18-20(31-19)21(27)24(12-23-18)10-16(26)11-30-17-3-1-2-15(8-17)25(28)29/h1-9,12,16,26H,10-11H2
InChIKeySTZGPYXMNJDEIG-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.61
Rot. Bonds7

About 6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one

6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 47021750) has the molecular formula C21H16FN3O5S and a molecular weight of 441.44 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID47021750
Molecular FormulaC21H16FN3O5S
Molecular Weight441.44 g/mol
Exact Mass441.08
IUPAC Name6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(F)cc3)cc2ncn1CC(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16FN3O5S/c22-14-6-4-13(5-7-14)19-9-18-20(31-19)21(27)24(12-23-18)10-16(26)11-30-17-3-1-2-15(8-17)25(28)29/h1-9,12,16,26H,10-11H2
InChIKeySTZGPYXMNJDEIG-UHFFFAOYSA-N
XLogP3.61
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.61
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

3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
CID 47021746
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one
CID 51119555
3-[(2R)-2-hydroxybutyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 39826529
6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 25468608
3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 24562552
(2S)-1-(3-nitrophenoxy)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 97243187
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 46515515
7-fluoro-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]quinazolin-4-one
CID 17465079
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol
CID 8009094
(2-methoxy-5-nitrophenyl)methyl 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
CID 55424804

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one (CID 47021750) is 6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(F)cc3)cc2ncn1CC(O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is STZGPYXMNJDEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O5S/c22-14-6-4-13(5-7-14)19-9-18-20(31-19)21(27)24(12-23-18)10-16(26)11-30-17-3-1-2-15(8-17)25(28)29/h1-9,12,16,26H,10-11H2.
What are the key properties of 6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 441.44 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 47021750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).