1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane

C33H51BrN2O3S — CID 143583209

About 1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane

1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane (PubChem CID 143583209) has the molecular formula C33H51BrN2O3S and a molecular weight of 635.75 g/mol. Its IUPAC name is 1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane.

Molecular Properties

• Compound Name: 1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane
• PubChem CID: 143583209
• Molecular Formula: C33H51BrN2O3S
• Molecular Weight: 635.75 g/mol
• Exact Mass: 634.28
• IUPAC Name: 1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane
• SMILES: C.CC.CCCC.CCOCC(=O)c1c(CSc2ccccc2)n(C(C)CC)c2cc(Br)c3c(c12)CN(C)CO3
• InChI: InChI=1S/C26H31BrN2O3S.C4H10.C2H6.CH4/c1-5-17(3)29-21-12-20(27)26-19(13-28(4)16-32-26)24(21)25(23(30)14-31-6-2)22(29)15-33-18-10-8-7-9-11-18;1-3-4-2;1-2;/h7-12,17H,5-6,13-16H2,1-4H3;3-4H2,1-2H3;1-2H3;1H4
• InChIKey: UDWRHUKRAXOTCD-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 43.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane?

The IUPAC name of 1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane (CID 143583209) is 1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane.

What is the SMILES notation for 1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane?

The canonical SMILES for 1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane is C.CC.CCCC.CCOCC(=O)c1c(CSc2ccccc2)n(C(C)CC)c2cc(Br)c3c(c12)CN(C)CO3.

What is the InChIKey of 1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane?

The InChIKey is UDWRHUKRAXOTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O3S.C4H10.C2H6.CH4/c1-5-17(3)29-21-12-20(27)26-19(13-28(4)16-32-26)24(21)25(23(30)14-31-6-2)22(29)15-33-18-10-8-7-9-11-18;1-3-4-2;1-2;/h7-12,17H,5-6,13-16H2,1-4H3;3-4H2,1-2H3;1-2H3;1H4.

What are the key properties of 1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane?

1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane has a molecular weight of 635.75 g/mol, XLogP of 10.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-7-butan-2-yl-2-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazin-9-yl]-2-ethoxyethanone;butane;ethane;methane is sourced from PubChem (CID 143583209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).