2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate

C33H27N9O4S2 — CID 138666769

About 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b]thiophen-5-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]thieno[3,2-b]thiophen-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 138666769) has the molecular formula C33H27N9O4S2 and a molecular weight of 677.77 g/mol. Its IUPAC name is 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b]thiophen-5-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]thieno[3,2-b]thiophen-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
• PubChem CID: 138666769
• Molecular Formula: C33H27N9O4S2
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.16
• IUPAC Name: 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b]thiophen-5-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)c1cc2sc(/C=C(\C#N)c3nc4ccccc4o3)cc2s1
• InChI: InChI=1S/C33H27N9O4S2/c1-42(27-14-26-25(48-27)13-22(47-26)12-21(15-34)30-39-23-4-2-3-5-24(23)46-30)10-11-44-33(43)36-16-19-6-8-20(9-7-19)17-45-31-28-29(38-18-37-28)40-32(35)41-31/h2-9,12-14,18H,10-11,16-17H2,1H3,(H,36,43)(H3,35,37,38,40,41)/b21-12+
• InChIKey: CSWNXXGLWAUTDO-CIAFOILYSA-N
• XLogP: 6.36
• TPSA: 181.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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]thieno[3,2-b]thiophen-5-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]thieno[3,2-b]thiophen-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate (CID 138666769) is 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b]thiophen-5-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]thieno[3,2-b]thiophen-5-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]thieno[3,2-b]thiophen-5-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)c1cc2sc(/C=C(\C#N)c3nc4ccccc4o3)cc2s1.

What is the InChIKey of 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate?

The InChIKey is CSWNXXGLWAUTDO-CIAFOILYSA-N. The full InChI is InChI=1S/C33H27N9O4S2/c1-42(27-14-26-25(48-27)13-22(47-26)12-21(15-34)30-39-23-4-2-3-5-24(23)46-30)10-11-44-33(43)36-16-19-6-8-20(9-7-19)17-45-31-28-29(38-18-37-28)40-32(35)41-31/h2-9,12-14,18H,10-11,16-17H2,1H3,(H,36,43)(H3,35,37,38,40,41)/b21-12+.

What are the key properties of 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b]thiophen-5-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]thieno[3,2-b]thiophen-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 677.77 g/mol, XLogP of 6.36, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138666769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).