N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide

C28H33N3O3S — CID 139922652

About N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide

N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide (PubChem CID 139922652) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide
• PubChem CID: 139922652
• Molecular Formula: C28H33N3O3S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.22
• IUPAC Name: N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CC(=O)NCCc1ccc(/N=C(\N)c3cccs3)cc1)O2
• InChI: InChI=1S/C28H33N3O3S/c1-17-18(2)26-22(19(3)25(17)33)11-13-28(4,34-26)16-24(32)30-14-12-20-7-9-21(10-8-20)31-27(29)23-6-5-15-35-23/h5-10,15,33H,11-14,16H2,1-4H3,(H2,29,31)(H,30,32)
• InChIKey: QTPZILJPZAAGOE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 96.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide?

The IUPAC name of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide (CID 139922652) is N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide.

What is the SMILES notation for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide?

The canonical SMILES for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(CC(=O)NCCc1ccc(/N=C(\N)c3cccs3)cc1)O2.

What is the InChIKey of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide?

The InChIKey is QTPZILJPZAAGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-17-18(2)26-22(19(3)25(17)33)11-13-28(4,34-26)16-24(32)30-14-12-20-7-9-21(10-8-20)31-27(29)23-6-5-15-35-23/h5-10,15,33H,11-14,16H2,1-4H3,(H2,29,31)(H,30,32).

What are the key properties of N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide?

N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide has a molecular weight of 491.66 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)acetamide is sourced from PubChem (CID 139922652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).