2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide

C70H66N22O10S8 — CID 161269956

About 2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide

2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide (PubChem CID 161269956) has the molecular formula C70H66N22O10S8 and a molecular weight of 1631.98 g/mol. Its IUPAC name is 2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide
• PubChem CID: 161269956
• Molecular Formula: C70H66N22O10S8
• Molecular Weight: 1631.98 g/mol
• Exact Mass: 1630.31
• IUPAC Name: 2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide
• SMILES: CN1C(=O)c2ccsc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.CN1C(=O)c2ccsc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1C(=O)c2ccsc2N(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21.CSc1ccc(Nc2ncc3c(n2)N(C)c2sccc2C(=O)N3C)cc1
• InChI: InChI=1S/C18H17N5O3S2.C18H17N5OS2.2C17H16N6O3S2/c1-22-14-10-19-18(20-11-4-6-12(7-5-11)28(3,25)26)21-15(14)23(2)17-13(16(22)24)8-9-27-17;1-22-14-10-19-18(20-11-4-6-12(25-3)7-5-11)21-15(14)23(2)17-13(16(22)24)8-9-26-17;1-22-13-9-19-17(20-10-3-5-11(6-4-10)28(18,25)26)21-14(13)23(2)16-12(15(22)24)7-8-27-16;1-22-13-9-19-17(20-10-4-3-5-11(8-10)28(18,25)26)21-14(13)23(2)16-12(15(22)24)6-7-27-16/h4-10H,1-3H3,(H,19,20,21);4-10H,1-3H3,(H,19,20,21);2*3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)
• InChIKey: VDRHRWPBNVFFMW-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 399.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1631.98
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide?

The IUPAC name of 2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide (CID 161269956) is 2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide.

What is the SMILES notation for 2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide?

The canonical SMILES for 2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide is CN1C(=O)c2ccsc2N(C)c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc21.CN1C(=O)c2ccsc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1C(=O)c2ccsc2N(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21.CSc1ccc(Nc2ncc3c(n2)N(C)c2sccc2C(=O)N3C)cc1.

What is the InChIKey of 2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide?

The InChIKey is VDRHRWPBNVFFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2.C18H17N5OS2.2C17H16N6O3S2/c1-22-14-10-19-18(20-11-4-6-12(7-5-11)28(3,25)26)21-15(14)23(2)17-13(16(22)24)8-9-27-17;1-22-14-10-19-18(20-11-4-6-12(25-3)7-5-11)21-15(14)23(2)17-13(16(22)24)8-9-26-17;1-22-13-9-19-17(20-10-3-5-11(6-4-10)28(18,25)26)21-14(13)23(2)16-12(15(22)24)7-8-27-16;1-22-13-9-19-17(20-10-4-3-5-11(8-10)28(18,25)26)21-14(13)23(2)16-12(15(22)24)6-7-27-16/h4-10H,1-3H3,(H,19,20,21);4-10H,1-3H3,(H,19,20,21);2*3-9H,1-2H3,(H2,18,25,26)(H,19,20,21).

What are the key properties of 2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide?

2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide has a molecular weight of 1631.98 g/mol, XLogP of 11.98, 12 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-dimethyl-13-(4-methylsulfanylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-4-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzenesulfonamide is sourced from PubChem (CID 161269956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).