8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C17H9F3N4O2S — CID 5328404

IUPAC8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc2sc3c(Nc4cccc(C(F)(F)F)c4)ncnc3c2c1
InChIInChI=1S/C17H9F3N4O2S/c18-17(19,20)9-2-1-3-10(6-9)23-16-15-14(21-8-22-16)12-7-11(24(25)26)4-5-13(12)27-15/h1-8H,(H,21,22,23)
InChIKeyXUMLPLGHKIPVJA-UHFFFAOYSA-N
MW390.35 g/mol
LogP5.52
Rot. Bonds3

About 8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine

8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 5328404) has the molecular formula C17H9F3N4O2S and a molecular weight of 390.35 g/mol. Its IUPAC name is 8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID5328404
Molecular FormulaC17H9F3N4O2S
Molecular Weight390.35 g/mol
Exact Mass390.04
IUPAC Name8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc2sc3c(Nc4cccc(C(F)(F)F)c4)ncnc3c2c1
InChIInChI=1S/C17H9F3N4O2S/c18-17(19,20)9-2-1-3-10(6-9)23-16-15-14(21-8-22-16)12-7-11(24(25)26)4-5-13(12)27-15/h1-8H,(H,21,22,23)
InChIKeyXUMLPLGHKIPVJA-UHFFFAOYSA-N
XLogP5.52
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 5328404) is 8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is O=[N+]([O-])c1ccc2sc3c(Nc4cccc(C(F)(F)F)c4)ncnc3c2c1.
What is the InChIKey of 8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is XUMLPLGHKIPVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N4O2S/c18-17(19,20)9-2-1-3-10(6-9)23-16-15-14(21-8-22-16)12-7-11(24(25)26)4-5-13(12)27-15/h1-8H,(H,21,22,23).
What are the key properties of 8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 390.35 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-N-[3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 5328404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).