6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C26H19N7O4S — CID 131978269

About 6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 131978269) has the molecular formula C26H19N7O4S and a molecular weight of 525.55 g/mol. Its IUPAC name is 6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 131978269
• Molecular Formula: C26H19N7O4S
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.12
• IUPAC Name: 6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1C=C(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)cn2)CC1
• InChI: InChI=1S/C26H19N7O4S/c1-2-20(34)32-11-9-15(14-32)30-24(35)23-22-21-17(8-10-27-25(21)38-23)33(26(36)31-22)18-12-29-19(13-28-18)37-16-6-4-3-5-7-16/h2-8,10,12-14H,1,9,11H2,(H,30,35)(H,31,36)
• InChIKey: GYYYYMHSOOILDU-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 131978269) is 6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1C=C(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)cn2)CC1.

What is the InChIKey of 6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is GYYYYMHSOOILDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N7O4S/c1-2-20(34)32-11-9-15(14-32)30-24(35)23-22-21-17(8-10-27-25(21)38-23)33(26(36)31-22)18-12-29-19(13-28-18)37-16-6-4-3-5-7-16/h2-8,10,12-14H,1,9,11H2,(H,30,35)(H,31,36).

What are the key properties of 6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 525.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-7-(5-phenoxypyrazin-2-yl)-N-(1-prop-2-enoyl-2,3-dihydropyrrol-4-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 131978269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).