1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol

C109H118N20O9S5Si — CID 158933294

About 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol

1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol (PubChem CID 158933294) has the molecular formula C109H118N20O9S5Si and a molecular weight of 2040.69 g/mol. Its IUPAC name is 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol.

Molecular Properties

• Compound Name: 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol
• PubChem CID: 158933294
• Molecular Formula: C109H118N20O9S5Si
• Molecular Weight: 2040.69 g/mol
• Exact Mass: 2038.78
• IUPAC Name: 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol
• SMILES: C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO[Si](C)(C)C(C)(C)C)c4ccccc4)c23)C1.CCC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.O=C(/C=C/c1ccccc1)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.OC[C@@H](Nc1ncnc2sc3c(c12)CCNC3)c1ccccc1
• InChI: InChI=1S/C26H34N4O2SSi.C26H24N4O2S.C20H22N4O2S.C20H20N4O2S.C17H18N4OS/c1-7-22(31)30-14-13-19-21(15-30)33-25-23(19)24(27-17-28-25)29-20(18-11-9-8-10-12-18)16-32-34(5,6)26(2,3)4;31-16-21(19-9-5-2-6-10-19)29-25-24-20-13-14-30(15-22(20)33-26(24)28-17-27-25)23(32)12-11-18-7-3-1-4-8-18;2*1-2-17(26)24-9-8-14-16(10-24)27-20-18(14)19(21-12-22-20)23-15(11-25)13-6-4-3-5-7-13;22-9-13(11-4-2-1-3-5-11)21-16-15-12-6-7-18-8-14(12)23-17(15)20-10-19-16/h7-12,17,20H,1,13-16H2,2-6H3,(H,27,28,29);1-12,17,21,31H,13-16H2,(H,27,28,29);3-7,12,15,25H,2,8-11H2,1H3,(H,21,22,23);2-7,12,15,25H,1,8-11H2,(H,21,22,23);1-5,10,13,18,22H,6-9H2,(H,19,20,21)/b;12-11+;;;/t20-;21-;2*15-;13-/m11111/s1
• InChIKey: JJIKCVSBTICWLU-KHKSSQICSA-N
• XLogP: 18.89
• TPSA: 372.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2040.69
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol?

The IUPAC name of 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol (CID 158933294) is 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol.

What is the SMILES notation for 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol?

The canonical SMILES for 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol is C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO[Si](C)(C)C(C)(C)C)c4ccccc4)c23)C1.CCC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.O=C(/C=C/c1ccccc1)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.OC[C@@H](Nc1ncnc2sc3c(c12)CCNC3)c1ccccc1.

What is the InChIKey of 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol?

The InChIKey is JJIKCVSBTICWLU-KHKSSQICSA-N. The full InChI is InChI=1S/C26H34N4O2SSi.C26H24N4O2S.C20H22N4O2S.C20H20N4O2S.C17H18N4OS/c1-7-22(31)30-14-13-19-21(15-30)33-25-23(19)24(27-17-28-25)29-20(18-11-9-8-10-12-18)16-32-34(5,6)26(2,3)4;31-16-21(19-9-5-2-6-10-19)29-25-24-20-13-14-30(15-22(20)33-26(24)28-17-27-25)23(32)12-11-18-7-3-1-4-8-18;2*1-2-17(26)24-9-8-14-16(10-24)27-20-18(14)19(21-12-22-20)23-15(11-25)13-6-4-3-5-7-13;22-9-13(11-4-2-1-3-5-11)21-16-15-12-6-7-18-8-14(12)23-17(15)20-10-19-16/h7-12,17,20H,1,13-16H2,2-6H3,(H,27,28,29);1-12,17,21,31H,13-16H2,(H,27,28,29);3-7,12,15,25H,2,8-11H2,1H3,(H,21,22,23);2-7,12,15,25H,1,8-11H2,(H,21,22,23);1-5,10,13,18,22H,6-9H2,(H,19,20,21)/b;12-11+;;;/t20-;21-;2*15-;13-/m11111/s1.

What are the key properties of 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol?

1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol has a molecular weight of 2040.69 g/mol, XLogP of 18.89, 27 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-3-phenylprop-2-en-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]propan-1-one;1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one;(2S)-2-phenyl-2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethanol is sourced from PubChem (CID 158933294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).