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

C₁₆H₁₁N₃S — CID 56666922

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 Name: 7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 56666922
• Molecular Formula: C₁₆H₁₁N₃S
• Molecular Weight: 277.35 g/mol
• Exact Mass: 277.07
• IUPAC Name: 7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1sc1cc(-c3ccccc3)ccc12
• InChI: 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)
• InChIKey: XWUJODNOEHBXOX-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 51.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	277.35
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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).

Sources

• PubChem CID 56666922 — identifiers, structure, computed properties (public domain)

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