7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C16H11N3S — CID 56666922

IUPAC7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1ncnc2c1sc1cc(-c3ccccc3)ccc12
InChIInChI=1S/C16H11N3S/c17-16-15-14(18-9-19-16)12-7-6-11(8-13(12)20-15)10-4-2-1-3-5-10/h1-9H,(H2,17,18,19)
InChIKeyXWUJODNOEHBXOX-UHFFFAOYSA-N
MW277.35 g/mol
LogP4.09
Rot. Bonds1

About 7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 56666922) has the molecular formula C16H11N3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID56666922
Molecular FormulaC16H11N3S
Molecular Weight277.35 g/mol
Exact Mass277.07
IUPAC Name7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1ncnc2c1sc1cc(-c3ccccc3)ccc12
InChIInChI=1S/C16H11N3S/c17-16-15-14(18-9-19-16)12-7-6-11(8-13(12)20-15)10-4-2-1-3-5-10/h1-9H,(H2,17,18,19)
InChIKeyXWUJODNOEHBXOX-UHFFFAOYSA-N
XLogP4.09
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 56666922) is 7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is Nc1ncnc2c1sc1cc(-c3ccccc3)ccc12.
What is the InChIKey of 7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is XWUJODNOEHBXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S/c17-16-15-14(18-9-19-16)12-7-6-11(8-13(12)20-15)10-4-2-1-3-5-10/h1-9H,(H2,17,18,19).
What are the key properties of 7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 277.35 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56666922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).