3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine

C100H87N19O9S8 — CID 159360993

About 3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine

3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine (PubChem CID 159360993) has the molecular formula C100H87N19O9S8 and a molecular weight of 1955.46 g/mol. Its IUPAC name is 3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine.

Molecular Properties

• Compound Name: 3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine
• PubChem CID: 159360993
• Molecular Formula: C100H87N19O9S8
• Molecular Weight: 1955.46 g/mol
• Exact Mass: 1953.47
• IUPAC Name: 3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine
• SMILES: CC1(C)Cc2cnc(Nc3cccc(S(N)(=O)=O)c3)nc2-c2ccsc21.COc1cccc(-c2cc3c(s2)CCc2cnc(Nc4cccc(CS(C)(=O)=O)c4)nc2-3)c1.COc1cccc(-c2cc3c(s2)CCc2cnc(Nc4cccc(N)c4)nc2-3)c1.CSc1sc(C#N)c2c1-c1nc(Nc3cccc(O)c3)ncc1CC2.O=[N+]([O-])c1cccc(Nc2ncc3c(n2)-c2ccsc2CC3)c1
• InChI: InChI=1S/C25H23N3O3S2.C23H20N4OS.C18H18N4O2S2.C18H14N4OS2.C16H12N4O2S/c1-31-20-8-4-6-17(12-20)23-13-21-22(32-23)10-9-18-14-26-25(28-24(18)21)27-19-7-3-5-16(11-19)15-33(2,29)30;1-28-18-7-2-4-14(10-18)21-12-19-20(29-21)9-8-15-13-25-23(27-22(15)19)26-17-6-3-5-16(24)11-17;1-18(2)9-11-10-20-17(22-15(11)14-6-7-25-16(14)18)21-12-4-3-5-13(8-12)26(19,23)24;1-24-17-15-13(14(8-19)25-17)6-5-10-9-20-18(22-16(10)15)21-11-3-2-4-12(23)7-11;21-20(22)12-3-1-2-11(8-12)18-16-17-9-10-4-5-14-13(6-7-23-14)15(10)19-16/h3-8,11-14H,9-10,15H2,1-2H3,(H,26,27,28);2-7,10-13H,8-9,24H2,1H3,(H,25,26,27);3-8,10H,9H2,1-2H3,(H2,19,23,24)(H,20,21,22);2-4,7,9,23H,5-6H2,1H3,(H,20,21,22);1-3,6-9H,4-5H2,(H,17,18,19)
• InChIKey: LINPTEZGJFSJRB-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 414.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1955.46
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine?

The IUPAC name of 3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine (CID 159360993) is 3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine.

What is the SMILES notation for 3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine?

The canonical SMILES for 3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine is CC1(C)Cc2cnc(Nc3cccc(S(N)(=O)=O)c3)nc2-c2ccsc21.COc1cccc(-c2cc3c(s2)CCc2cnc(Nc4cccc(CS(C)(=O)=O)c4)nc2-3)c1.COc1cccc(-c2cc3c(s2)CCc2cnc(Nc4cccc(N)c4)nc2-3)c1.CSc1sc(C#N)c2c1-c1nc(Nc3cccc(O)c3)ncc1CC2.O=[N+]([O-])c1cccc(Nc2ncc3c(n2)-c2ccsc2CC3)c1.

What is the InChIKey of 3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine?

The InChIKey is LINPTEZGJFSJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S2.C23H20N4OS.C18H18N4O2S2.C18H14N4OS2.C16H12N4O2S/c1-31-20-8-4-6-17(12-20)23-13-21-22(32-23)10-9-18-14-26-25(28-24(18)21)27-19-7-3-5-16(11-19)15-33(2,29)30;1-28-18-7-2-4-14(10-18)21-12-19-20(29-21)9-8-15-13-25-23(27-22(15)19)26-17-6-3-5-16(24)11-17;1-18(2)9-11-10-20-17(22-15(11)14-6-7-25-16(14)18)21-12-4-3-5-13(8-12)26(19,23)24;1-24-17-15-13(14(8-19)25-17)6-5-10-9-20-18(22-16(10)15)21-11-3-2-4-12(23)7-11;21-20(22)12-3-1-2-11(8-12)18-16-17-9-10-4-5-14-13(6-7-23-14)15(10)19-16/h3-8,11-14H,9-10,15H2,1-2H3,(H,26,27,28);2-7,10-13H,8-9,24H2,1H3,(H,25,26,27);3-8,10H,9H2,1-2H3,(H2,19,23,24)(H,20,21,22);2-4,7,9,23H,5-6H2,1H3,(H,20,21,22);1-3,6-9H,4-5H2,(H,17,18,19).

What are the key properties of 3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine?

3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine has a molecular weight of 1955.46 g/mol, XLogP of 22.30, 19 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6,6-dimethyl-5H-thieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide;2-(3-hydroxyanilino)-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile;3-N-[8-(3-methoxyphenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]benzene-1,3-diamine;8-(3-methoxyphenyl)-N-[3-(methylsulfonylmethyl)phenyl]-5,6-dihydrothieno[2,3-h]quinazolin-2-amine;N-(3-nitrophenyl)-5,6-dihydrothieno[2,3-h]quinazolin-2-amine is sourced from PubChem (CID 159360993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).