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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid

C93H88N16O10S5 — CID 157258197

About 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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid

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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid (PubChem CID 157258197) has the molecular formula C93H88N16O10S5 and a molecular weight of 1750.16 g/mol. Its IUPAC name is 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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid.

Molecular Properties

• Compound Name: 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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid
• PubChem CID: 157258197
• Molecular Formula: C93H88N16O10S5
• Molecular Weight: 1750.16 g/mol
• Exact Mass: 1748.55
• IUPAC Name: 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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid
• SMILES: CC#CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.COC(=O)[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1ccccc1.COC(=O)[C@@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1.O=C(O)[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1ccccc1.O=C(O)[C@@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1
• InChI: InChI=1S/C21H20N4O2S.C19H19N3O2S.2C18H17N3O2S.C17H15N3O2S/c1-2-6-18(27)25-10-9-15-17(11-25)28-21-19(15)20(22-13-23-21)24-16(12-26)14-7-4-3-5-8-14;1-24-19(23)16(12-7-3-2-4-8-12)22-17-15-13-9-5-6-10-14(13)25-18(15)21-11-20-17;1-23-18(22)15(11-6-3-2-4-7-11)21-16-14-12-8-5-9-13(12)24-17(14)20-10-19-16;22-18(23)15(11-6-2-1-3-7-11)21-16-14-12-8-4-5-9-13(12)24-17(14)20-10-19-16;21-17(22)14(10-5-2-1-3-6-10)20-15-13-11-7-4-8-12(11)23-16(13)19-9-18-15/h3-5,7-8,13,16,26H,9-12H2,1H3,(H,22,23,24);2-4,7-8,11,16H,5-6,9-10H2,1H3,(H,20,21,22);2-4,6-7,10,15H,5,8-9H2,1H3,(H,19,20,21);1-3,6-7,10,15H,4-5,8-9H2,(H,22,23)(H,19,20,21);1-3,5-6,9,14H,4,7-8H2,(H,21,22)(H,18,19,20)/t2*16-;2*15-;14-/m10000/s1
• InChIKey: AXDICRONPXFUBC-YJVZVSBWSA-N
• XLogP: 17.37
• TPSA: 356.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1750.16
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid?

The IUPAC name of 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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid (CID 157258197) is 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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid.

What is the SMILES notation for 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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid?

The canonical SMILES for 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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid is CC#CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.COC(=O)[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1ccccc1.COC(=O)[C@@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1.O=C(O)[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1ccccc1.O=C(O)[C@@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1.

What is the InChIKey of 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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid?

The InChIKey is AXDICRONPXFUBC-YJVZVSBWSA-N. The full InChI is InChI=1S/C21H20N4O2S.C19H19N3O2S.2C18H17N3O2S.C17H15N3O2S/c1-2-6-18(27)25-10-9-15-17(11-25)28-21-19(15)20(22-13-23-21)24-16(12-26)14-7-4-3-5-8-14;1-24-19(23)16(12-7-3-2-4-8-12)22-17-15-13-9-5-6-10-14(13)25-18(15)21-11-20-17;1-23-18(22)15(11-6-3-2-4-7-11)21-16-14-12-8-5-9-13(12)24-17(14)20-10-19-16;22-18(23)15(11-6-2-1-3-7-11)21-16-14-12-8-4-5-9-13(12)24-17(14)20-10-19-16;21-17(22)14(10-5-2-1-3-6-10)20-15-13-11-7-4-8-12(11)23-16(13)19-9-18-15/h3-5,7-8,13,16,26H,9-12H2,1H3,(H,22,23,24);2-4,7-8,11,16H,5-6,9-10H2,1H3,(H,20,21,22);2-4,6-7,10,15H,5,8-9H2,1H3,(H,19,20,21);1-3,6-7,10,15H,4-5,8-9H2,(H,22,23)(H,19,20,21);1-3,5-6,9,14H,4,7-8H2,(H,21,22)(H,18,19,20)/t2*16-;2*15-;14-/m10000/s1.

What are the key properties of 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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid?

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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid has a molecular weight of 1750.16 g/mol, XLogP of 17.37, 20 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid is sourced from PubChem (CID 157258197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).