[3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione

C99H104N20O20S8 — CID 158562501

About [3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione

[3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione (PubChem CID 158562501) has the molecular formula C99H104N20O20S8 and a molecular weight of 2150.58 g/mol. Its IUPAC name is [3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: [3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione
• PubChem CID: 158562501
• Molecular Formula: C99H104N20O20S8
• Molecular Weight: 2150.58 g/mol
• Exact Mass: 2148.55
• IUPAC Name: [3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione
• SMILES: C=CS(=O)(=O)N(C)Cc1cc2nc(-c3cccc(O)c3)nc(N3CCOCC3)c2s1.C=CS(=O)(=O)Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN(C)S(=O)(=O)C=C)cc3n2)c1.CC(C)Oc1c(N(C)Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)c(=O)c1=O.O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C32H32N8O5S2.C25H26N4O5S.C22H24N4O6S3.C20H22N4O4S2/c41-31-23-4-1-2-5-24(23)32(42)40(31)14-17-47(43,44)39-10-8-37(9-11-39)20-21-18-27-28(46-21)30(38-12-15-45-16-13-38)35-29(34-27)22-6-3-7-26-25(22)19-33-36-26;1-14(2)34-22-19(20(31)21(22)32)28(3)13-17-12-18-23(35-17)25(29-7-9-33-10-8-29)27-24(26-18)15-5-4-6-16(30)11-15;1-4-34(27,28)25(3)15-18-14-19-20(33-18)22(26-9-11-31-12-10-26)24-21(23-19)16-7-6-8-17(13-16)32-35(29,30)5-2;1-3-30(26,27)23(2)13-16-12-17-18(29-16)20(24-7-9-28-10-8-24)22-19(21-17)14-5-4-6-15(25)11-14/h1-7,18-19H,8-17,20H2,(H,33,36);4-6,11-12,14,30H,7-10,13H2,1-3H3;4-8,13-14H,1-2,9-12,15H2,3H3;3-6,11-12,25H,1,7-10,13H2,2H3
• InChIKey: HRBFNPJEJABEEU-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 464.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2150.58
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione?

The IUPAC name of [3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione (CID 158562501) is [3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione.

What is the SMILES notation for [3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione?

The canonical SMILES for [3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione is C=CS(=O)(=O)N(C)Cc1cc2nc(-c3cccc(O)c3)nc(N3CCOCC3)c2s1.C=CS(=O)(=O)Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN(C)S(=O)(=O)C=C)cc3n2)c1.CC(C)Oc1c(N(C)Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)c(=O)c1=O.O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of [3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione?

The InChIKey is HRBFNPJEJABEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O5S2.C25H26N4O5S.C22H24N4O6S3.C20H22N4O4S2/c41-31-23-4-1-2-5-24(23)32(42)40(31)14-17-47(43,44)39-10-8-37(9-11-39)20-21-18-27-28(46-21)30(38-12-15-45-16-13-38)35-29(34-27)22-6-3-7-26-25(22)19-33-36-26;1-14(2)34-22-19(20(31)21(22)32)28(3)13-17-12-18-23(35-17)25(29-7-9-33-10-8-29)27-24(26-18)15-5-4-6-16(30)11-15;1-4-34(27,28)25(3)15-18-14-19-20(33-18)22(26-9-11-31-12-10-26)24-21(23-19)16-7-6-8-17(13-16)32-35(29,30)5-2;1-3-30(26,27)23(2)13-16-12-17-18(29-16)20(24-7-9-28-10-8-24)22-19(21-17)14-5-4-6-15(25)11-14/h1-7,18-19H,8-17,20H2,(H,33,36);4-6,11-12,14,30H,7-10,13H2,1-3H3;4-8,13-14H,1-2,9-12,15H2,3H3;3-6,11-12,25H,1,7-10,13H2,2H3.

What are the key properties of [3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione?

[3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione has a molecular weight of 2150.58 g/mol, XLogP of 11.49, 30 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[[ethenylsulfonyl(methyl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl] ethenesulfonate;3-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]-4-propan-2-yloxycyclobut-3-ene-1,2-dione;N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylethenesulfonamide;2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione is sourced from PubChem (CID 158562501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).