4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol

C18H12N4O3S — CID 28850520

IUPAC4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
SMILESO=[N+]([O-])c1cccc(-c2csc3ncnc(Nc4ccc(O)cc4)c23)c1
InChIInChI=1S/C18H12N4O3S/c23-14-6-4-12(5-7-14)21-17-16-15(9-26-18(16)20-10-19-17)11-2-1-3-13(8-11)22(24)25/h1-10,23H,(H,19,20,21)
InChIKeyBTAACASEDPZRCU-UHFFFAOYSA-N
MW364.39 g/mol
LogP4.72
Rot. Bonds4

About 4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol

4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol (PubChem CID 28850520) has the molecular formula C18H12N4O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is 4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
PubChem CID28850520
Molecular FormulaC18H12N4O3S
Molecular Weight364.39 g/mol
Exact Mass364.06
IUPAC Name4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
SMILESO=[N+]([O-])c1cccc(-c2csc3ncnc(Nc4ccc(O)cc4)c23)c1
InChIInChI=1S/C18H12N4O3S/c23-14-6-4-12(5-7-14)21-17-16-15(9-26-18(16)20-10-19-17)11-2-1-3-13(8-11)22(24)25/h1-10,23H,(H,19,20,21)
InChIKeyBTAACASEDPZRCU-UHFFFAOYSA-N
XLogP4.72
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28850524
N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635775
1-[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21009510
[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
CID 112501316
5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010530
4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate
CID 7735261
N-[3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 21011861
5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010769
4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine
CID 17429787
N-(3-bromophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 21010054
5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635988
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21009753

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol (CID 28850520) is 4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol is O=[N+]([O-])c1cccc(-c2csc3ncnc(Nc4ccc(O)cc4)c23)c1.
What is the InChIKey of 4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is BTAACASEDPZRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3S/c23-14-6-4-12(5-7-14)21-17-16-15(9-26-18(16)20-10-19-17)11-2-1-3-13(8-11)22(24)25/h1-10,23H,(H,19,20,21).
What are the key properties of 4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?
4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 364.39 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 28850520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).