4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline

C18H10F3N3OS — CID 141284717

IUPAC4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline
SMILESNc1ccc(Oc2ncnc3scc(-c4ccc(F)c(F)c4)c23)c(F)c1
InChIInChI=1S/C18H10F3N3OS/c19-12-3-1-9(5-13(12)20)11-7-26-18-16(11)17(23-8-24-18)25-15-4-2-10(22)6-14(15)21/h1-8H,22H2
InChIKeyZGCRURFZMJQXJZ-UHFFFAOYSA-N
MW373.36 g/mol
LogP5.15
Rot. Bonds3

About 4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline

4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline (PubChem CID 141284717) has the molecular formula C18H10F3N3OS and a molecular weight of 373.36 g/mol. Its IUPAC name is 4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline.

Molecular Properties

Compound Name4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline
PubChem CID141284717
Molecular FormulaC18H10F3N3OS
Molecular Weight373.36 g/mol
Exact Mass373.05
IUPAC Name4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline
SMILESNc1ccc(Oc2ncnc3scc(-c4ccc(F)c(F)c4)c23)c(F)c1
InChIInChI=1S/C18H10F3N3OS/c19-12-3-1-9(5-13(12)20)11-7-26-18-16(11)17(23-8-24-18)25-15-4-2-10(22)6-14(15)21/h1-8H,22H2
InChIKeyZGCRURFZMJQXJZ-UHFFFAOYSA-N
XLogP5.15
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.36
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 56657971
4-(2,5-dimethylphenoxy)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
CID 3487676
5-(4-chlorophenyl)-4-(2-methoxyphenoxy)thieno[2,3-d]pyrimidine
CID 1228156
5-chloro-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzamide
CID 9251132
5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 40773451
5-(4-chlorophenyl)-4-(2-ethoxyphenoxy)thieno[2,3-d]pyrimidine
CID 4969541
4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-phenylthieno[2,3-d]pyrimidine
CID 2443282
4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine
CID 2116030
ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline
CID 171509261
5-(4-amino-3-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 69063251
5-(3-aminophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 46738571
5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28849118

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline?
The IUPAC name of 4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline (CID 141284717) is 4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline.
What is the SMILES notation for 4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline?
The canonical SMILES for 4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline is Nc1ccc(Oc2ncnc3scc(-c4ccc(F)c(F)c4)c23)c(F)c1.
What is the InChIKey of 4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline?
The InChIKey is ZGCRURFZMJQXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3OS/c19-12-3-1-9(5-13(12)20)11-7-26-18-16(11)17(23-8-24-18)25-15-4-2-10(22)6-14(15)21/h1-8H,22H2.
What are the key properties of 4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline?
4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline has a molecular weight of 373.36 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline is sourced from PubChem (CID 141284717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).