[2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C27H31N3O3S — CID 139645266

About [2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 139645266) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is [2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
• PubChem CID: 139645266
• Molecular Formula: C27H31N3O3S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.21
• IUPAC Name: [2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
• SMILES: CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CC(=S)Nc1ccc3c(C)cc(C)nc3n1)O2
• InChI: InChI=1S/C27H31N3O3S/c1-14-12-15(2)28-26-20(14)8-9-22(30-26)29-23(34)13-27(7)11-10-21-18(5)24(32-19(6)31)16(3)17(4)25(21)33-27/h8-9,12H,10-11,13H2,1-7H3,(H,28,29,30,34)
• InChIKey: SCKYKPVFJMJBEB-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?

The IUPAC name of [2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 139645266) is [2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

What is the SMILES notation for [2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?

The canonical SMILES for [2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CC(=S)Nc1ccc3c(C)cc(C)nc3n1)O2.

What is the InChIKey of [2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?

The InChIKey is SCKYKPVFJMJBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-14-12-15(2)28-26-20(14)8-9-22(30-26)29-23(34)13-27(7)11-10-21-18(5)24(32-19(6)31)16(3)17(4)25(21)33-27/h8-9,12H,10-11,13H2,1-7H3,(H,28,29,30,34).

What are the key properties of [2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?

[2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 477.63 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(5,7-dimethyl-1,8-naphthyridin-2-yl)amino]-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 139645266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).