5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C37H31N9O4S2 — CID 159657149

About 5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 159657149) has the molecular formula C37H31N9O4S2 and a molecular weight of 729.85 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

• Compound Name: 5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• PubChem CID: 159657149
• Molecular Formula: C37H31N9O4S2
• Molecular Weight: 729.85 g/mol
• Exact Mass: 729.19
• IUPAC Name: 5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• SMILES: CC(=NO)c1cccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)c1.CNc1ccnc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)cnc3c12
• InChI: InChI=1S/C19H17N5O2S.C18H14N4O2S/c1-11(22-26)12-5-4-6-13(9-12)24-10-21-16-15-14(23(2)3)7-8-20-18(15)27-17(16)19(24)25;1-10(23)11-3-5-12(6-4-11)22-9-21-15-14-13(19-2)7-8-20-17(14)25-16(15)18(22)24/h4-10,26H,1-3H3;3-9H,1-2H3,(H,19,20)
• InChIKey: MSHZHOILMBFCAM-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 160.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.85
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?

The IUPAC name of 5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 159657149) is 5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

What is the SMILES notation for 5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?

The canonical SMILES for 5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CC(=NO)c1cccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)c1.CNc1ccnc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)cnc3c12.

What is the InChIKey of 5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?

The InChIKey is MSHZHOILMBFCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S.C18H14N4O2S/c1-11(22-26)12-5-4-6-13(9-12)24-10-21-16-15-14(23(2)3)7-8-20-18(15)27-17(16)19(24)25;1-10(23)11-3-5-12(6-4-11)22-9-21-15-14-13(19-2)7-8-20-17(14)25-16(15)18(22)24/h4-10,26H,1-3H3;3-9H,1-2H3,(H,19,20).

What are the key properties of 5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?

5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 729.85 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-acetylphenyl)-13-(methylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 159657149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).