5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one

C28H27N3O4S — CID 163159525

About 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one

5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one (PubChem CID 163159525) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one.

Molecular Properties

• Compound Name: 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one
• PubChem CID: 163159525
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one
• SMILES: Cc1ccccc1-n1c(O)c(C=c2c(C)c3c(oc2=O)=C2CCCN4CCCC(=C3)C24)c(=O)[nH]c1=S
• InChI: InChI=1S/C28H27N3O4S/c1-15-7-3-4-10-22(15)31-26(33)21(25(32)29-28(31)36)14-20-16(2)19-13-17-8-5-11-30-12-6-9-18(23(17)30)24(19)35-27(20)34/h3-4,7,10,13-14,23,33H,5-6,8-9,11-12H2,1-2H3,(H,29,32,36)
• InChIKey: JOUYDUUXIRIRBP-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 91.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one?

The IUPAC name of 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one (CID 163159525) is 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one.

What is the SMILES notation for 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one?

The canonical SMILES for 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one is Cc1ccccc1-n1c(O)c(C=c2c(C)c3c(oc2=O)=C2CCCN4CCCC(=C3)C24)c(=O)[nH]c1=S.

What is the InChIKey of 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one?

The InChIKey is JOUYDUUXIRIRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-15-7-3-4-10-22(15)31-26(33)21(25(32)29-28(31)36)14-20-16(2)19-13-17-8-5-11-30-12-6-9-18(23(17)30)24(19)35-27(20)34/h3-4,7,10,13-14,23,33H,5-6,8-9,11-12H2,1-2H3,(H,29,32,36).

What are the key properties of 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one?

5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one has a molecular weight of 501.61 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,6,8-trien-4-one is sourced from PubChem (CID 163159525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).