2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide

C20H19N5O4S — CID 118680557

IUPAC2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide
SMILESCOc1ccc(Nc2ncc3scc(-c4ccc(N)c([NH+]([O-])O)c4)c3n2)cc1OC
InChIInChI=1S/C20H19N5O4S/c1-28-16-6-4-12(8-17(16)29-2)23-20-22-9-18-19(24-20)13(10-30-18)11-3-5-14(21)15(7-11)25(26)27/h3-10,25-26H,21H2,1-2H3,(H,22,23,24)
InChIKeyANGCNRUNSDVGIU-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.10
Rot. Bonds6

About 2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide

2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide (PubChem CID 118680557) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide
PubChem CID118680557
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide
SMILESCOc1ccc(Nc2ncc3scc(-c4ccc(N)c([NH+]([O-])O)c4)c3n2)cc1OC
InChIInChI=1S/C20H19N5O4S/c1-28-16-6-4-12(8-17(16)29-2)23-20-22-9-18-19(24-20)13(10-30-18)11-3-5-14(21)15(7-11)25(26)27/h3-10,25-26H,21H2,1-2H3,(H,22,23,24)
InChIKeyANGCNRUNSDVGIU-UHFFFAOYSA-N
XLogP3.10
TPSA130.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide (CID 118680557) is 2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide is COc1ccc(Nc2ncc3scc(-c4ccc(N)c([NH+]([O-])O)c4)c3n2)cc1OC.
What is the InChIKey of 2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is ANGCNRUNSDVGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-28-16-6-4-12(8-17(16)29-2)23-20-22-9-18-19(24-20)13(10-30-18)11-3-5-14(21)15(7-11)25(26)27/h3-10,25-26H,21H2,1-2H3,(H,22,23,24).
What are the key properties of 2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide?
2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 425.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(3,4-dimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 118680557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).