3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile

C76H68N20O4S6 — CID 160898272

About 3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile

3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile (PubChem CID 160898272) has the molecular formula C76H68N20O4S6 and a molecular weight of 1517.92 g/mol. Its IUPAC name is 3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile.

Molecular Properties

• Compound Name: 3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
• PubChem CID: 160898272
• Molecular Formula: C76H68N20O4S6
• Molecular Weight: 1517.92 g/mol
• Exact Mass: 1516.41
• IUPAC Name: 3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile
• SMILES: CN(C)c1sc(C#N)c2c1-c1nc(Nc3cccc(O)c3)ncc1CC2.CN(C)c1sc(C#N)c2c1-c1nc(Nc3cccc(S(N)(=O)=O)c3)ncc1CC2.CSc1sc(C#N)c2c1-c1nc(Nc3ccc(O)cc3)ncc1CC2.Cc1ccc(Nc2ncc3c(n2)-c2c(N(C)C)sc(C#N)c2CC3)cc1
• InChI: InChI=1S/C20H19N5S.C19H18N6O2S2.C19H17N5OS.C18H14N4OS2/c1-12-4-7-14(8-5-12)23-20-22-11-13-6-9-15-16(10-21)26-19(25(2)3)17(15)18(13)24-20;1-25(2)18-16-14(15(9-20)28-18)7-6-11-10-22-19(24-17(11)16)23-12-4-3-5-13(8-12)29(21,26)27;1-24(2)18-16-14(15(9-20)26-18)7-6-11-10-21-19(23-17(11)16)22-12-4-3-5-13(25)8-12;1-24-17-15-13(14(8-19)25-17)7-2-10-9-20-18(22-16(10)15)21-11-3-5-12(23)6-4-11/h4-5,7-8,11H,6,9H2,1-3H3,(H,22,23,24);3-5,8,10H,6-7H2,1-2H3,(H2,21,26,27)(H,22,23,24);3-5,8,10,25H,6-7H2,1-2H3,(H,21,22,23);3-6,9,23H,2,7H2,1H3,(H,20,21,22)
• InChIKey: SPDWVXUWYLKYAR-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 356.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1517.92
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile?

The IUPAC name of 3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile (CID 160898272) is 3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile.

What is the SMILES notation for 3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile?

The canonical SMILES for 3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile is CN(C)c1sc(C#N)c2c1-c1nc(Nc3cccc(O)c3)ncc1CC2.CN(C)c1sc(C#N)c2c1-c1nc(Nc3cccc(S(N)(=O)=O)c3)ncc1CC2.CSc1sc(C#N)c2c1-c1nc(Nc3ccc(O)cc3)ncc1CC2.Cc1ccc(Nc2ncc3c(n2)-c2c(N(C)C)sc(C#N)c2CC3)cc1.

What is the InChIKey of 3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile?

The InChIKey is SPDWVXUWYLKYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5S.C19H18N6O2S2.C19H17N5OS.C18H14N4OS2/c1-12-4-7-14(8-5-12)23-20-22-11-13-6-9-15-16(10-21)26-19(25(2)3)17(15)18(13)24-20;1-25(2)18-16-14(15(9-20)28-18)7-6-11-10-22-19(24-17(11)16)23-12-4-3-5-13(8-12)29(21,26)27;1-24(2)18-16-14(15(9-20)26-18)7-6-11-10-21-19(23-17(11)16)22-12-4-3-5-13(25)8-12;1-24-17-15-13(14(8-19)25-17)7-2-10-9-20-18(22-16(10)15)21-11-3-5-12(23)6-4-11/h4-5,7-8,11H,6,9H2,1-3H3,(H,22,23,24);3-5,8,10H,6-7H2,1-2H3,(H2,21,26,27)(H,22,23,24);3-5,8,10,25H,6-7H2,1-2H3,(H,21,22,23);3-6,9,23H,2,7H2,1H3,(H,20,21,22).

What are the key properties of 3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile?

3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile has a molecular weight of 1517.92 g/mol, XLogP of 14.96, 13 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-cyano-9-(dimethylamino)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]amino]benzenesulfonamide;9-(dimethylamino)-2-(3-hydroxyanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;9-(dimethylamino)-2-(4-methylanilino)-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;2-(4-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile is sourced from PubChem (CID 160898272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).