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

C27H21N5O4S — CID 129222814

About 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-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 129222814) has the molecular formula C27H21N5O4S and a molecular weight of 511.56 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-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: 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-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: 129222814
• Molecular Formula: C27H21N5O4S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.13
• IUPAC Name: 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@H]3CNC(=C=O)C3)sc3nccc1c23
• InChI: InChI=1S/C27H21N5O4S/c1-15-11-19(36-18-5-3-2-4-6-18)7-8-20(15)32-21-9-10-28-26-22(21)23(31-27(32)35)24(37-26)25(34)30-16-12-17(14-33)29-13-16/h2-11,16,29H,12-13H2,1H3,(H,30,34)(H,31,35)/t16-/m1/s1
• InChIKey: PXQVEEZBZSGMBG-MRXNPFEDSA-N
• XLogP: 4.89
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-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 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129222814) is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-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 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-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 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@H]3CNC(=C=O)C3)sc3nccc1c23.

What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-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 PXQVEEZBZSGMBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H21N5O4S/c1-15-11-19(36-18-5-3-2-4-6-18)7-8-20(15)32-21-9-10-28-26-22(21)23(31-27(32)35)24(37-26)25(34)30-16-12-17(14-33)29-13-16/h2-11,16,29H,12-13H2,1H3,(H,30,34)(H,31,35)/t16-/m1/s1.

What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-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 511.56 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-5-(oxomethylidene)pyrrolidin-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 129222814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).