2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone

C102H106ClN21O13S5 — CID 159964251

About 2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone

2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone (PubChem CID 159964251) has the molecular formula C102H106ClN21O13S5 and a molecular weight of 2029.89 g/mol. Its IUPAC name is 2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone.

Molecular Properties

• Compound Name: 2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone
• PubChem CID: 159964251
• Molecular Formula: C102H106ClN21O13S5
• Molecular Weight: 2029.89 g/mol
• Exact Mass: 2027.66
• IUPAC Name: 2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone
• SMILES: C=CC(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2C1.CCOC(=O)/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2C1.CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2C1.COCC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.O=C(CCl)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
• InChI: InChI=1S/C22H25N5O2S.C22H22N4O4S.C20H22N4O3S.C19H19ClN4O2S.C19H18N4O2S/c1-26(2)10-6-9-19(29)27-11-16-18(12-27)30-22-20(16)21(23-14-24-22)25-17(13-28)15-7-4-3-5-8-15;1-2-30-19(29)9-8-18(28)26-10-15-17(11-26)31-22-20(15)21(23-13-24-22)25-16(12-27)14-6-4-3-5-7-14;1-27-11-17(26)24-8-7-14-16(9-24)28-20-18(14)19(21-12-22-20)23-15(10-25)13-5-3-2-4-6-13;20-8-16(26)24-7-6-13-15(9-24)27-19-17(13)18(21-11-22-19)23-14(10-25)12-4-2-1-3-5-12;1-2-16(25)23-8-13-15(9-23)26-19-17(13)18(20-11-21-19)22-14(10-24)12-6-4-3-5-7-12/h3-9,14,17,28H,10-13H2,1-2H3,(H,23,24,25);3-9,13,16,27H,2,10-12H2,1H3,(H,23,24,25);2-6,12,15,25H,7-11H2,1H3,(H,21,22,23);1-5,11,14,25H,6-10H2,(H,21,22,23);2-7,11,14,24H,1,8-10H2,(H,20,21,22)/b9-6+;9-8+;;;/t17-;16-;15-;2*14-/m11111/s1
• InChIKey: ODSLDHUNZZAWFH-QDJYXFNBSA-N
• XLogP: 13.79
• TPSA: 430.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2029.89
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone?

The IUPAC name of 2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone (CID 159964251) is 2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone.

What is the SMILES notation for 2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone?

The canonical SMILES for 2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone is C=CC(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2C1.CCOC(=O)/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2C1.CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2C1.COCC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.O=C(CCl)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.

What is the InChIKey of 2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone?

The InChIKey is ODSLDHUNZZAWFH-QDJYXFNBSA-N. The full InChI is InChI=1S/C22H25N5O2S.C22H22N4O4S.C20H22N4O3S.C19H19ClN4O2S.C19H18N4O2S/c1-26(2)10-6-9-19(29)27-11-16-18(12-27)30-22-20(16)21(23-14-24-22)25-17(13-28)15-7-4-3-5-8-15;1-2-30-19(29)9-8-18(28)26-10-15-17(11-26)31-22-20(15)21(23-13-24-22)25-16(12-27)14-6-4-3-5-7-14;1-27-11-17(26)24-8-7-14-16(9-24)28-20-18(14)19(21-12-22-20)23-15(10-25)13-5-3-2-4-6-13;20-8-16(26)24-7-6-13-15(9-24)27-19-17(13)18(21-11-22-19)23-14(10-25)12-4-2-1-3-5-12;1-2-16(25)23-8-13-15(9-23)26-19-17(13)18(20-11-21-19)22-14(10-24)12-6-4-3-5-7-12/h3-9,14,17,28H,10-13H2,1-2H3,(H,23,24,25);3-9,13,16,27H,2,10-12H2,1H3,(H,23,24,25);2-6,12,15,25H,7-11H2,1H3,(H,21,22,23);1-5,11,14,25H,6-10H2,(H,21,22,23);2-7,11,14,24H,1,8-10H2,(H,20,21,22)/b9-6+;9-8+;;;/t17-;16-;15-;2*14-/m11111/s1.

What are the key properties of 2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone?

2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone has a molecular weight of 2029.89 g/mol, XLogP of 13.79, 30 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-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]ethanone;(E)-4-(dimethylamino)-1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]but-2-en-1-one;ethyl (E)-4-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]-4-oxobut-2-enoate;1-[12-[[(1S)-2-hydroxy-1-phenylethyl]amino]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-4-yl]prop-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]-2-methoxyethanone is sourced from PubChem (CID 159964251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).