2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid

C37H32BCl3N4O3S2 — CID 158904867

About 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid

2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid (PubChem CID 158904867) has the molecular formula C37H32BCl3N4O3S2 and a molecular weight of 761.99 g/mol. Its IUPAC name is 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid.

Molecular Properties

• Compound Name: 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid
• PubChem CID: 158904867
• Molecular Formula: C37H32BCl3N4O3S2
• Molecular Weight: 761.99 g/mol
• Exact Mass: 760.11
• IUPAC Name: 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid
• SMILES: C.C1CCOC1.Clc1nc(-c2ccccc2)c2sc3ccccc3c2n1.Clc1nc(Cl)c2sc3ccccc3c2n1.OB(O)c1ccccc1
• InChI: InChI=1S/C16H9ClN2S.C10H4Cl2N2S.C6H7BO2.C4H8O.CH4/c17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15;11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;/h1-9H;1-4H;1-5,8-9H;1-4H2;1H4
• InChIKey: JFXMLVZSGZYUNL-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 101.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.99
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid?

The IUPAC name of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid (CID 158904867) is 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid.

What is the SMILES notation for 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid?

The canonical SMILES for 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid is C.C1CCOC1.Clc1nc(-c2ccccc2)c2sc3ccccc3c2n1.Clc1nc(Cl)c2sc3ccccc3c2n1.OB(O)c1ccccc1.

What is the InChIKey of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid?

The InChIKey is JFXMLVZSGZYUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2S.C10H4Cl2N2S.C6H7BO2.C4H8O.CH4/c17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15;11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;/h1-9H;1-4H;1-5,8-9H;1-4H2;1H4.

What are the key properties of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid?

2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid has a molecular weight of 761.99 g/mol, XLogP of 10.12, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid is sourced from PubChem (CID 158904867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).