2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine

C22H24BClN4O3S — CID 158347351

About 2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine

2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine (PubChem CID 158347351) has the molecular formula C22H24BClN4O3S and a molecular weight of 470.79 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine
• PubChem CID: 158347351
• Molecular Formula: C22H24BClN4O3S
• Molecular Weight: 470.79 g/mol
• Exact Mass: 470.14
• IUPAC Name: 2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine
• SMILES: O=S1(=O)CCCc2nc(-c3cccc(Cl)c3)nc(Nc3ccn(CC4CCB(O)C4)c3)c21
• InChI: InChI=1S/C22H24BClN4O3S/c24-17-4-1-3-16(11-17)21-26-19-5-2-10-32(30,31)20(19)22(27-21)25-18-7-9-28(14-18)13-15-6-8-23(29)12-15/h1,3-4,7,9,11,14-15,29H,2,5-6,8,10,12-13H2,(H,25,26,27)
• InChIKey: SDJWAQAERXQOSB-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.79
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine?

The IUPAC name of 2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine (CID 158347351) is 2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine is O=S1(=O)CCCc2nc(-c3cccc(Cl)c3)nc(Nc3ccn(CC4CCB(O)C4)c3)c21.

What is the InChIKey of 2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine?

The InChIKey is SDJWAQAERXQOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BClN4O3S/c24-17-4-1-3-16(11-17)21-26-19-5-2-10-32(30,31)20(19)22(27-21)25-18-7-9-28(14-18)13-15-6-8-23(29)12-15/h1,3-4,7,9,11,14-15,29H,2,5-6,8,10,12-13H2,(H,25,26,27).

What are the key properties of 2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine?

2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine has a molecular weight of 470.79 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-N-[1-[(1-hydroxyborolan-3-yl)methyl]pyrrol-3-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 158347351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).