[4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone

C26H19BrN2O3S — CID 167993392

About [4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone

[4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone (PubChem CID 167993392) has the molecular formula C26H19BrN2O3S and a molecular weight of 519.42 g/mol. Its IUPAC name is [4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone.

Molecular Properties

• Compound Name: [4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone
• PubChem CID: 167993392
• Molecular Formula: C26H19BrN2O3S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.03
• IUPAC Name: [4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone
• SMILES: COc1c(C(=O)C2=C(c3ccccc3)NC(=S)NC2c2ccc(Br)cc2)oc2ccccc12
• InChI: InChI=1S/C26H19BrN2O3S/c1-31-24-18-9-5-6-10-19(18)32-25(24)23(30)20-21(15-7-3-2-4-8-15)28-26(33)29-22(20)16-11-13-17(27)14-12-16/h2-14,22H,1H3,(H2,28,29,33)
• InChIKey: NIMPLNALMVYKDR-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 63.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone?

The IUPAC name of [4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone (CID 167993392) is [4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone.

What is the SMILES notation for [4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone?

The canonical SMILES for [4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone is COc1c(C(=O)C2=C(c3ccccc3)NC(=S)NC2c2ccc(Br)cc2)oc2ccccc12.

What is the InChIKey of [4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone?

The InChIKey is NIMPLNALMVYKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2O3S/c1-31-24-18-9-5-6-10-19(18)32-25(24)23(30)20-21(15-7-3-2-4-8-15)28-26(33)29-22(20)16-11-13-17(27)14-12-16/h2-14,22H,1H3,(H2,28,29,33).

What are the key properties of [4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone?

[4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone has a molecular weight of 519.42 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-bromophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methoxy-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 167993392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).