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

C18H14AsN3O3S — CID 112501316

IUPAC[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
SMILESO=[As](O)(O)c1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1
InChIInChI=1S/C18H14AsN3O3S/c23-19(24,25)13-6-8-14(9-7-13)22-17-16-15(12-4-2-1-3-5-12)10-26-18(16)21-11-20-17/h1-11H,(H,20,21,22)(H2,23,24,25)
InChIKeyBBOBBQLMDJXECV-UHFFFAOYSA-N
MW427.32 g/mol
LogP2.66
Rot. Bonds4

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

[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid (PubChem CID 112501316) has the molecular formula C18H14AsN3O3S and a molecular weight of 427.32 g/mol. Its IUPAC name is [4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid.

Molecular Properties

Compound Name[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
PubChem CID112501316
Molecular FormulaC18H14AsN3O3S
Molecular Weight427.32 g/mol
Exact Mass427.00
IUPAC Name[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
SMILESO=[As](O)(O)c1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1
InChIInChI=1S/C18H14AsN3O3S/c23-19(24,25)13-6-8-14(9-7-13)22-17-16-15(12-4-2-1-3-5-12)10-26-18(16)21-11-20-17/h1-11H,(H,20,21,22)(H2,23,24,25)
InChIKeyBBOBBQLMDJXECV-UHFFFAOYSA-N
XLogP2.66
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 52.66
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-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid
CID 112501307
1-[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21009510
5-phenyl-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2420107
N-[3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 21011861
2-N,2-N-dimethyl-5-N-(5-phenylthieno[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 17499231
N-(4-butoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635936
N-(3-bromophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 21010054
N-(3-chloro-4-fluorophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 7574829
N-(3,4-dimethoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 7636536
4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-pyridin-2-ylbenzenesulfonamide
CID 21009377
5-phenyl-N-(3,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 26470392
2-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 21009469

Frequently Asked Questions

What is the IUPAC name of [4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid?
The IUPAC name of [4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid (CID 112501316) is [4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid.
What is the SMILES notation for [4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid?
The canonical SMILES for [4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid is O=[As](O)(O)c1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1.
What is the InChIKey of [4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid?
The InChIKey is BBOBBQLMDJXECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14AsN3O3S/c23-19(24,25)13-6-8-14(9-7-13)22-17-16-15(12-4-2-1-3-5-12)10-26-18(16)21-11-20-17/h1-11H,(H,20,21,22)(H2,23,24,25).
What are the key properties of [4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid?
[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid has a molecular weight of 427.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid is sourced from PubChem (CID 112501316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).