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

C28H23N5O4S — CID 130474966

About 6-oxo-7-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-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-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130474966) has the molecular formula C28H23N5O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is 6-oxo-7-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-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-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130474966
• Molecular Formula: C28H23N5O4S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.15
• IUPAC Name: 6-oxo-7-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-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)N1CCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)C1
• InChI: InChI=1S/C28H23N5O4S/c1-2-22(34)32-15-13-17(16-32)30-26(35)25-24-23-21(12-14-29-27(23)38-25)33(28(36)31-24)18-8-10-20(11-9-18)37-19-6-4-3-5-7-19/h2-12,14,17H,1,13,15-16H2,(H,30,35)(H,31,36)
• InChIKey: KQRIGAWBDPWNTM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-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-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130474966) is 6-oxo-7-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-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-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-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-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-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)N1CCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)C1.

What is the InChIKey of 6-oxo-7-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-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 KQRIGAWBDPWNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4S/c1-2-22(34)32-15-13-17(16-32)30-26(35)25-24-23-21(12-14-29-27(23)38-25)33(28(36)31-24)18-8-10-20(11-9-18)37-19-6-4-3-5-7-19/h2-12,14,17H,1,13,15-16H2,(H,30,35)(H,31,36).

What are the key properties of 6-oxo-7-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-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-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-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 525.59 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-7-(4-phenoxyphenyl)-N-(1-prop-2-enoylpyrrolidin-3-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 130474966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).