4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine

C18H11N3O3S — CID 17429787

IUPAC4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1cccc(Oc2ncnc3scc(-c4ccccc4)c23)c1
InChIInChI=1S/C18H11N3O3S/c22-21(23)13-7-4-8-14(9-13)24-17-16-15(12-5-2-1-3-6-12)10-25-18(16)20-11-19-17/h1-11H
InChIKeyYLFDYCBDPJXPGL-UHFFFAOYSA-N
MW349.37 g/mol
LogP5.06
Rot. Bonds4

About 4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine

4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 17429787) has the molecular formula C18H11N3O3S and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine
PubChem CID17429787
Molecular FormulaC18H11N3O3S
Molecular Weight349.37 g/mol
Exact Mass349.05
IUPAC Name4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine
SMILESO=[N+]([O-])c1cccc(Oc2ncnc3scc(-c4ccccc4)c23)c1
InChIInChI=1S/C18H11N3O3S/c22-21(23)13-7-4-8-14(9-13)24-17-16-15(12-5-2-1-3-6-12)10-25-18(16)20-11-19-17/h1-11H
InChIKeyYLFDYCBDPJXPGL-UHFFFAOYSA-N
XLogP5.06
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde
CID 4737873
5-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine
CID 3760290
4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28850524
4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
CID 9111798
4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 28850520
5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 59794248
4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate
CID 7735261
N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635775
4-(4-benzylphenoxy)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
CID 5220220
5-(4-methylphenyl)-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine
CID 2415818
N-(4-methoxy-2-nitrophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 3743434
4-(1,4-diazepan-1-yl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidine
CID 28848223

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine (CID 17429787) is 4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine is O=[N+]([O-])c1cccc(Oc2ncnc3scc(-c4ccccc4)c23)c1.
What is the InChIKey of 4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is YLFDYCBDPJXPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O3S/c22-21(23)13-7-4-8-14(9-13)24-17-16-15(12-5-2-1-3-6-12)10-25-18(16)20-11-19-17/h1-11H.
What are the key properties of 4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine?
4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 349.37 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 17429787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).