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

C32H27N7O4S2 — CID 138666771

About 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-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-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 138666771) has the molecular formula C32H27N7O4S2 and a molecular weight of 637.75 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-[(4-aminopyrimidin-2-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-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate
• PubChem CID: 138666771
• Molecular Formula: C32H27N7O4S2
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.16
• IUPAC Name: 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate
• SMILES: CN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1cc2sc(/C=C(\C#N)c3nc4ccccc4o3)cc2s1
• InChI: InChI=1S/C32H27N7O4S2/c1-39(12-13-41-32(40)36-18-20-6-8-21(9-7-20)19-42-31-35-11-10-28(34)38-31)29-16-27-26(45-29)15-23(44-27)14-22(17-33)30-37-24-4-2-3-5-25(24)43-30/h2-11,14-16H,12-13,18-19H2,1H3,(H,36,40)(H2,34,35,38)/b22-14+
• InChIKey: NJGAJNDEEPQPTH-HYARGMPZSA-N
• XLogP: 6.48
• TPSA: 152.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
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]thieno[3,2-b]thiophen-5-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-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-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate (CID 138666771) is 2-[[2-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-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-[(4-aminopyrimidin-2-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-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate is CN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)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-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?

The InChIKey is NJGAJNDEEPQPTH-HYARGMPZSA-N. The full InChI is InChI=1S/C32H27N7O4S2/c1-39(12-13-41-32(40)36-18-20-6-8-21(9-7-20)19-42-31-35-11-10-28(34)38-31)29-16-27-26(45-29)15-23(44-27)14-22(17-33)30-37-24-4-2-3-5-25(24)43-30/h2-11,14-16H,12-13,18-19H2,1H3,(H,36,40)(H2,34,35,38)/b22-14+.

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-[(4-aminopyrimidin-2-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-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 637.75 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 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]thieno[3,2-b]thiophen-5-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138666771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).