2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate

C135H126N32O22S — CID 163489422

About 2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate

2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate (PubChem CID 163489422) has the molecular formula C135H126N32O22S and a molecular weight of 2580.76 g/mol. Its IUPAC name is 2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate
• PubChem CID: 163489422
• Molecular Formula: C135H126N32O22S
• Molecular Weight: 2580.76 g/mol
• Exact Mass: 2578.94
• IUPAC Name: 2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate
• SMILES: [C-]#[N+]/C(=C\c1cc2cc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2o1)c1nc2ccccc2o1.[C-]#[N+]/C(=C\c1cc2cc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2o1)c1nc2ccccc2s1.[C-]#[N+]/C(=C\c1cc2cc(N(C)CCOC(=O)NCc3ccc(COc4nccc(N)n4)cc3)ccc2o1)C(=O)OC(C)(C)C.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)o2)o1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H29N9O5.C35H29N9O4S.C33H34N8O7.C32H34N6O6/c1-37-27(32-41-26-5-3-4-6-29(26)49-32)17-25-16-23-15-24(11-12-28(23)48-25)44(2)13-14-46-35(45)38-18-21-7-9-22(10-8-21)19-47-33-30-31(40-20-39-30)42-34(36)43-33;1-37-27(33-41-26-5-3-4-6-29(26)49-33)17-25-16-23-15-24(11-12-28(23)48-25)44(2)13-14-46-35(45)38-18-21-7-9-22(10-8-21)19-47-32-30-31(40-20-39-30)42-34(36)43-32;1-33(2,3)48-30(42)23(35-4)16-22-10-11-24(46-22)25-12-13-26(47-25)41(5)14-15-44-32(43)36-17-20-6-8-21(9-7-20)18-45-29-27-28(38-19-37-27)39-31(34)40-29;1-32(2,3)44-29(39)26(34-4)18-25-17-23-16-24(10-11-27(23)43-25)38(5)14-15-41-31(40)36-19-21-6-8-22(9-7-21)20-42-30-35-13-12-28(33)37-30/h2*3-12,15-17,20H,13-14,18-19H2,2H3,(H,38,45)(H3,36,39,40,42,43);6-13,16,19H,14-15,17-18H2,1-3,5H3,(H,36,43)(H3,34,37,38,39,40);6-13,16-18H,14-15,19-20H2,1-3,5H3,(H,36,40)(H2,33,35,37)/b2*27-17-;23-16-;26-18-
• InChIKey: CLHWBCVOAZGNES-XRMVNALKSA-N
• XLogP: 23.51
• TPSA: 671.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 44
• Rotatable Bonds: 45
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2580.76
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate?

The IUPAC name of 2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate (CID 163489422) is 2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate.

What is the SMILES notation for 2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate?

The canonical SMILES for 2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate is [C-]#[N+]/C(=C\c1cc2cc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2o1)c1nc2ccccc2o1.[C-]#[N+]/C(=C\c1cc2cc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2o1)c1nc2ccccc2s1.[C-]#[N+]/C(=C\c1cc2cc(N(C)CCOC(=O)NCc3ccc(COc4nccc(N)n4)cc3)ccc2o1)C(=O)OC(C)(C)C.[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)o2)o1)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate?

The InChIKey is CLHWBCVOAZGNES-XRMVNALKSA-N. The full InChI is InChI=1S/C35H29N9O5.C35H29N9O4S.C33H34N8O7.C32H34N6O6/c1-37-27(32-41-26-5-3-4-6-29(26)49-32)17-25-16-23-15-24(11-12-28(23)48-25)44(2)13-14-46-35(45)38-18-21-7-9-22(10-8-21)19-47-33-30-31(40-20-39-30)42-34(36)43-33;1-37-27(33-41-26-5-3-4-6-29(26)49-33)17-25-16-23-15-24(11-12-28(23)48-25)44(2)13-14-46-35(45)38-18-21-7-9-22(10-8-21)19-47-32-30-31(40-20-39-30)42-34(36)43-32;1-33(2,3)48-30(42)23(35-4)16-22-10-11-24(46-22)25-12-13-26(47-25)41(5)14-15-44-32(43)36-17-20-6-8-21(9-7-20)18-45-29-27-28(38-19-37-27)39-31(34)40-29;1-32(2,3)44-29(39)26(34-4)18-25-17-23-16-24(10-11-27(23)43-25)38(5)14-15-41-31(40)36-19-21-6-8-22(9-7-21)20-42-30-35-13-12-28(33)37-30/h2*3-12,15-17,20H,13-14,18-19H2,2H3,(H,38,45)(H3,36,39,40,42,43);6-13,16,19H,14-15,17-18H2,1-3,5H3,(H,36,43)(H3,34,37,38,39,40);6-13,16-18H,14-15,19-20H2,1-3,5H3,(H,36,40)(H2,33,35,37)/b2*27-17-;23-16-;26-18-.

What are the key properties of 2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate?

2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate has a molecular weight of 2580.76 g/mol, XLogP of 23.51, 45 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;2-[[2-[(Z)-2-(1,3-benzoxazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate;tert-butyl (Z)-3-[5-[5-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]furan-2-yl]furan-2-yl]-2-isocyanoprop-2-enoate;tert-butyl (Z)-3-[5-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-1-benzofuran-2-yl]-2-isocyanoprop-2-enoate is sourced from PubChem (CID 163489422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).