tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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

C112H136ClN21O18S6 — CID 159313789

About tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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

tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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 159313789) has the molecular formula C112H136ClN21O18S6 and a molecular weight of 2292.30 g/mol. Its IUPAC name is tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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: tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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: 159313789
• Molecular Formula: C112H136ClN21O18S6
• Molecular Weight: 2292.30 g/mol
• Exact Mass: 2289.84
• IUPAC Name: tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCc2c(sc3nc[nH]c(=O)c23)C1.CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.CCOC(=O)c1c(N)sc2c1CCN(C(=O)OC(C)(C)C)C2.OC[C@@H](Nc1ncnc2sc3c(c12)CCNC3)c1ccccc1
• InChI: InChI=1S/C22H26N4O3S.C20H20N4O2S.C17H18N4OS.C15H22N2O4S.C14H16ClN3O2S.C14H17N3O3S.C10H17NO3/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;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;1-5-20-13(18)11-9-6-7-17(8-10(9)22-12(11)16)14(19)21-15(2,3)4;1-14(2,3)20-13(19)18-5-4-8-9(6-18)21-12-10(8)11(15)16-7-17-12;1-14(2,3)20-13(19)17-5-4-8-9(6-17)21-12-10(8)11(18)15-7-16-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-8,13,16,27H,9-12H2,1-3H3,(H,23,24,25);2-7,12,15,25H,1,8-11H2,(H,21,22,23);1-5,10,13,18,22H,6-9H2,(H,19,20,21);5-8,16H2,1-4H3;7H,4-6H2,1-3H3;7H,4-6H2,1-3H3,(H,15,16,18);4-7H2,1-3H3/t16-;15-;13-;;;;/m111..../s1
• InChIKey: LCWKYJCEGZXYQV-VOZOHQRYSA-N
• XLogP: 19.82
• TPSA: 495.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 15
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2292.30
LogP ≤ 5	19.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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 tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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 159313789) is tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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 tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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 tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCc2c(sc3nc[nH]c(=O)c23)C1.CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1.CCOC(=O)c1c(N)sc2c1CCN(C(=O)OC(C)(C)C)C2.OC[C@@H](Nc1ncnc2sc3c(c12)CCNC3)c1ccccc1.

What is the InChIKey of tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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 LCWKYJCEGZXYQV-VOZOHQRYSA-N. The full InChI is InChI=1S/C22H26N4O3S.C20H20N4O2S.C17H18N4OS.C15H22N2O4S.C14H16ClN3O2S.C14H17N3O3S.C10H17NO3/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;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;1-5-20-13(18)11-9-6-7-17(8-10(9)22-12(11)16)14(19)21-15(2,3)4;1-14(2,3)20-13(19)18-5-4-8-9(6-18)21-12-10(8)11(15)16-7-17-12;1-14(2,3)20-13(19)17-5-4-8-9(6-17)21-12-10(8)11(18)15-7-16-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-8,13,16,27H,9-12H2,1-3H3,(H,23,24,25);2-7,12,15,25H,1,8-11H2,(H,21,22,23);1-5,10,13,18,22H,6-9H2,(H,19,20,21);5-8,16H2,1-4H3;7H,4-6H2,1-3H3;7H,4-6H2,1-3H3,(H,15,16,18);4-7H2,1-3H3/t16-;15-;13-;;;;/m111..../s1.

What are the key properties of tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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?

tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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 2292.30 g/mol, XLogP of 19.82, 15 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate;6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate;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;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate;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 159313789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).