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

C35H29N9O4S — CID 162492518

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-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 162492518) has the molecular formula C35H29N9O4S and a molecular weight of 671.74 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.

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
• PubChem CID: 162492518
• Molecular Formula: C35H29N9O4S
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.21
• 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
• SMILES: [C-]#[N+]/C(=C\c1cc2cc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2o1)c1nc2ccccc2s1
• InChI: InChI=1S/C35H29N9O4S/c1-37-27(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/h3-12,15-17,20H,13-14,18-19H2,2H3,(H,38,45)(H3,36,39,40,42,43)/b27-17-
• InChIKey: IUGCRHSMOMRITI-PKAZHMFMSA-N
• XLogP: 6.65
• TPSA: 161.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.74
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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?

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 (CID 162492518) 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.

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?

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 is [C-]#[N+]/C(=C\c1cc2cc(N(C)CCOC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2o1)c1nc2ccccc2s1.

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?

The InChIKey is IUGCRHSMOMRITI-PKAZHMFMSA-N. The full InChI is InChI=1S/C35H29N9O4S/c1-37-27(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/h3-12,15-17,20H,13-14,18-19H2,2H3,(H,38,45)(H3,36,39,40,42,43)/b27-17-.

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-benzothiazol-2-yl)-2-isocyanoethenyl]-1-benzofuran-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 671.74 g/mol, XLogP of 6.65, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 162492518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).