2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

C35H29N9O4S — CID 138667108

About 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 138667108) has the molecular formula C35H29N9O4S and a molecular weight of 671.74 g/mol. Its IUPAC name is 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
• PubChem CID: 138667108
• Molecular Formula: C35H29N9O4S
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.21
• IUPAC Name: 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
• SMILES: CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc2cc(/C=C(\C#N)c3nc4ccccc4o3)sc2c1
• InChI: InChI=1S/C35H29N9O4S/c1-44(25-11-10-23-14-26(49-29(23)16-25)15-24(17-36)32-41-27-4-2-3-5-28(27)48-32)12-13-46-35(45)38-18-21-6-8-22(9-7-21)19-47-33-30-31(40-20-39-30)42-34(37)43-33/h2-11,14-16,20H,12-13,18-19H2,1H3,(H,38,45)(H3,37,39,40,42,43)/b24-15+
• InChIKey: WRBAUGNAWLOZNZ-BUVRLJJBSA-N
• XLogP: 6.30
• TPSA: 181.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.74
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The IUPAC name of 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (CID 138667108) is 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate.

What is the SMILES notation for 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The canonical SMILES for 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is CN(CCOC(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1)c1ccc2cc(/C=C(\C#N)c3nc4ccccc4o3)sc2c1.

What is the InChIKey of 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The InChIKey is WRBAUGNAWLOZNZ-BUVRLJJBSA-N. The full InChI is InChI=1S/C35H29N9O4S/c1-44(25-11-10-23-14-26(49-29(23)16-25)15-24(17-36)32-41-27-4-2-3-5-28(27)48-32)12-13-46-35(45)38-18-21-6-8-22(9-7-21)19-47-33-30-31(40-20-39-30)42-34(37)43-33/h2-11,14-16,20H,12-13,18-19H2,1H3,(H,38,45)(H3,37,39,40,42,43)/b24-15+.

What are the key properties of 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-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 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138667108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).