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

C16H9BrN4O2S — CID 5328405

IUPACN-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIInChI=1S/C16H9BrN4O2S/c17-9-2-1-3-10(6-9)20-16-15-14(18-8-19-16)12-7-11(21(22)23)4-5-13(12)24-15/h1-8H,(H,18,19,20)
InChIKeyWETDBUJWZMYYBC-UHFFFAOYSA-N
MW401.25 g/mol
LogP5.26
Rot. Bonds3

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

N-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 5328405) has the molecular formula C16H9BrN4O2S and a molecular weight of 401.25 g/mol. Its IUPAC name is N-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID5328405
Molecular FormulaC16H9BrN4O2S
Molecular Weight401.25 g/mol
Exact Mass399.96
IUPAC NameN-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIInChI=1S/C16H9BrN4O2S/c17-9-2-1-3-10(6-9)20-16-15-14(18-8-19-16)12-7-11(21(22)23)4-5-13(12)24-15/h1-8H,(H,18,19,20)
InChIKeyWETDBUJWZMYYBC-UHFFFAOYSA-N
XLogP5.26
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.25
LogP ≤ 55.26
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 N-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 5328405) is N-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine is O=[N+]([O-])c1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1.
What is the InChIKey of N-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is WETDBUJWZMYYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN4O2S/c17-9-2-1-3-10(6-9)20-16-15-14(18-8-19-16)12-7-11(21(22)23)4-5-13(12)24-15/h1-8H,(H,18,19,20).
What are the key properties of N-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 401.25 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 5328405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).