[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid

C18H13AsFN3O3S — CID 112501307

IUPAC[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid
SMILESO=[As](O)(O)c1ccc(Nc2ncnc3scc(-c4ccc(F)cc4)c23)cc1
InChIInChI=1S/C18H13AsFN3O3S/c20-13-5-1-11(2-6-13)15-9-27-18-16(15)17(21-10-22-18)23-14-7-3-12(4-8-14)19(24,25)26/h1-10H,(H,21,22,23)(H2,24,25,26)
InChIKeyNQLXJMURGKPKMO-UHFFFAOYSA-N
MW445.31 g/mol
LogP2.80
Rot. Bonds4

About [4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid

[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid (PubChem CID 112501307) has the molecular formula C18H13AsFN3O3S and a molecular weight of 445.31 g/mol. Its IUPAC name is [4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid.

Molecular Properties

Compound Name[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid
PubChem CID112501307
Molecular FormulaC18H13AsFN3O3S
Molecular Weight445.31 g/mol
Exact Mass444.99
IUPAC Name[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid
SMILESO=[As](O)(O)c1ccc(Nc2ncnc3scc(-c4ccc(F)cc4)c23)cc1
InChIInChI=1S/C18H13AsFN3O3S/c20-13-5-1-11(2-6-13)15-9-27-18-16(15)17(21-10-22-18)23-14-7-3-12(4-8-14)19(24,25)26/h1-10H,(H,21,22,23)(H2,24,25,26)
InChIKeyNQLXJMURGKPKMO-UHFFFAOYSA-N
XLogP2.80
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
CID 112501316
2-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 21009469
5-(3,4-dimethylphenyl)-N-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7673774
5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 9332987
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153
5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21011948
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
N-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 2527358
1-[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21009510
5-(4-fluorophenyl)-N-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 1194680
methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate
CID 9195748
N-(8-ethyl-9H-carbazol-2-yl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010573

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid?
The IUPAC name of [4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid (CID 112501307) is [4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid.
What is the SMILES notation for [4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid?
The canonical SMILES for [4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid is O=[As](O)(O)c1ccc(Nc2ncnc3scc(-c4ccc(F)cc4)c23)cc1.
What is the InChIKey of [4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid?
The InChIKey is NQLXJMURGKPKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13AsFN3O3S/c20-13-5-1-11(2-6-13)15-9-27-18-16(15)17(21-10-22-18)23-14-7-3-12(4-8-14)19(24,25)26/h1-10H,(H,21,22,23)(H2,24,25,26).
What are the key properties of [4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid?
[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid has a molecular weight of 445.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid is sourced from PubChem (CID 112501307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).