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

C34H29N7O4S2 — CID 138667201

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

2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate (PubChem CID 138667201) has the molecular formula C34H29N7O4S2 and a molecular weight of 663.79 g/mol. Its IUPAC name is 2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate
• PubChem CID: 138667201
• Molecular Formula: C34H29N7O4S2
• Molecular Weight: 663.79 g/mol
• Exact Mass: 663.17
• IUPAC Name: 2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate
• SMILES: CN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4o3)s2)s1
• InChI: InChI=1S/C34H29N7O4S2/c1-41(16-17-43-34(42)38-20-22-6-8-23(9-7-22)21-44-33-37-15-14-30(36)40-33)31-13-12-29(47-31)28-11-10-25(46-28)18-24(19-35)32-39-26-4-2-3-5-27(26)45-32/h2-15,18H,16-17,20-21H2,1H3,(H,38,42)(H2,36,37,40)/b24-18+
• InChIKey: OOVRJSAMXHQPDG-HKOYGPOVSA-N
• XLogP: 7.00
• TPSA: 152.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.79
LogP ≤ 5	7.00
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-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?

The IUPAC name of 2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate (CID 138667201) is 2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate.

What is the SMILES notation for 2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?

The canonical SMILES for 2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate is CN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4o3)s2)s1.

What is the InChIKey of 2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?

The InChIKey is OOVRJSAMXHQPDG-HKOYGPOVSA-N. The full InChI is InChI=1S/C34H29N7O4S2/c1-41(16-17-43-34(42)38-20-22-6-8-23(9-7-22)21-44-33-37-15-14-30(36)40-33)31-13-12-29(47-31)28-11-10-25(46-28)18-24(19-35)32-39-26-4-2-3-5-27(26)45-32/h2-15,18H,16-17,20-21H2,1H3,(H,38,42)(H2,36,37,40)/b24-18+.

What are the key properties of 2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate?

2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate has a molecular weight of 663.79 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138667201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).