tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol

C96H94ClN17O9S5 — CID 159626422

About tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol

tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol (PubChem CID 159626422) has the molecular formula C96H94ClN17O9S5 and a molecular weight of 1825.71 g/mol. Its IUPAC name is tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol.

Molecular Properties

• Compound Name: tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
• PubChem CID: 159626422
• Molecular Formula: C96H94ClN17O9S5
• Molecular Weight: 1825.71 g/mol
• Exact Mass: 1823.57
• IUPAC Name: tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol
• SMILES: CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.CCOC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.OC[C@@H](Nc1ncnc2sc(-c3ccccc3)c(Cl)c12)c1ccccc1.OC[C@@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1.OC[C@@H](Nc1ncnc2sccc12)c1ccccc1
• InChI: InChI=1S/C22H26N4O3S.C20H16ClN3OS.C20H22N4O3S.C20H17N3OS.C14H13N3OS/c1-22(2,3)29-21(28)26-10-9-15-17(11-26)30-20-18(15)19(23-13-24-20)25-16(12-27)14-7-5-4-6-8-14;21-17-16-19(24-15(11-25)13-7-3-1-4-8-13)22-12-23-20(16)26-18(17)14-9-5-2-6-10-14;1-2-27-20(26)24-9-8-14-16(10-24)28-19-17(14)18(21-12-22-19)23-15(11-25)13-6-4-3-5-7-13;24-12-17(14-7-3-1-4-8-14)23-19-16-11-18(15-9-5-2-6-10-15)25-20(16)22-13-21-19;18-8-12(10-4-2-1-3-5-10)17-13-11-6-7-19-14(11)16-9-15-13/h4-8,13,16,27H,9-12H2,1-3H3,(H,23,24,25);1-10,12,15,25H,11H2,(H,22,23,24);3-7,12,15,25H,2,8-11H2,1H3,(H,21,22,23);1-11,13,17,24H,12H2,(H,21,22,23);1-7,9,12,18H,8H2,(H,15,16,17)/t16-;2*15-;17-;12-/m11111/s1
• InChIKey: MONZPNXQUXJWBT-OCEZBBSSSA-N
• XLogP: 19.98
• TPSA: 349.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1825.71
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol?

The IUPAC name of tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol (CID 159626422) is tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol.

What is the SMILES notation for tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol?

The canonical SMILES for tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol is CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.CCOC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.OC[C@@H](Nc1ncnc2sc(-c3ccccc3)c(Cl)c12)c1ccccc1.OC[C@@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1.OC[C@@H](Nc1ncnc2sccc12)c1ccccc1.

What is the InChIKey of tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol?

The InChIKey is MONZPNXQUXJWBT-OCEZBBSSSA-N. The full InChI is InChI=1S/C22H26N4O3S.C20H16ClN3OS.C20H22N4O3S.C20H17N3OS.C14H13N3OS/c1-22(2,3)29-21(28)26-10-9-15-17(11-26)30-20-18(15)19(23-13-24-20)25-16(12-27)14-7-5-4-6-8-14;21-17-16-19(24-15(11-25)13-7-3-1-4-8-13)22-12-23-20(16)26-18(17)14-9-5-2-6-10-14;1-2-27-20(26)24-9-8-14-16(10-24)28-19-17(14)18(21-12-22-19)23-15(11-25)13-6-4-3-5-7-13;24-12-17(14-7-3-1-4-8-14)23-19-16-11-18(15-9-5-2-6-10-15)25-20(16)22-13-21-19;18-8-12(10-4-2-1-3-5-10)17-13-11-6-7-19-14(11)16-9-15-13/h4-8,13,16,27H,9-12H2,1-3H3,(H,23,24,25);1-10,12,15,25H,11H2,(H,22,23,24);3-7,12,15,25H,2,8-11H2,1H3,(H,21,22,23);1-11,13,17,24H,12H2,(H,21,22,23);1-7,9,12,18H,8H2,(H,15,16,17)/t16-;2*15-;17-;12-/m11111/s1.

What are the key properties of tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol?

tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol has a molecular weight of 1825.71 g/mol, XLogP of 19.98, 23 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-[(5-chloro-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol;ethyl 3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;(2S)-2-phenyl-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol;(2S)-2-phenyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)ethanol is sourced from PubChem (CID 159626422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).