[2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate

C27H30N2O3S — CID 139645273

About [2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate

[2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate (PubChem CID 139645273) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is [2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate
• PubChem CID: 139645273
• Molecular Formula: C27H30N2O3S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.20
• IUPAC Name: [2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate
• SMILES: CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CC(=S)Nc1cc(C)nc3ccccc13)O2
• InChI: InChI=1S/C27H30N2O3S/c1-15-13-23(21-9-7-8-10-22(21)28-15)29-24(33)14-27(6)12-11-20-18(4)25(31-19(5)30)16(2)17(3)26(20)32-27/h7-10,13H,11-12,14H2,1-6H3,(H,28,29,33)
• InChIKey: XXZQVPTZOZENLV-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate?

The IUPAC name of [2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate (CID 139645273) is [2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate.

What is the SMILES notation for [2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate?

The canonical SMILES for [2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CC(=S)Nc1cc(C)nc3ccccc13)O2.

What is the InChIKey of [2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate?

The InChIKey is XXZQVPTZOZENLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-15-13-23(21-9-7-8-10-22(21)28-15)29-24(33)14-27(6)12-11-20-18(4)25(31-19(5)30)16(2)17(3)26(20)32-27/h7-10,13H,11-12,14H2,1-6H3,(H,28,29,33).

What are the key properties of [2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate?

[2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 462.62 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 139645273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).