ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate

C22H23BrN2O3S — CID 58326984

IUPACethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c3c(c12)CN(C)CO3
InChIInChI=1S/C22H23BrN2O3S/c1-4-27-22(26)20-18(12-29-14-8-6-5-7-9-14)25(3)17-10-16(23)21-15(19(17)20)11-24(2)13-28-21/h5-10H,4,11-13H2,1-3H3
InChIKeyXQLHHSRAXYIVGH-UHFFFAOYSA-N
MW475.41 g/mol
LogP5.19
Rot. Bonds5

About ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate

ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (PubChem CID 58326984) has the molecular formula C22H23BrN2O3S and a molecular weight of 475.41 g/mol. Its IUPAC name is ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
PubChem CID58326984
Molecular FormulaC22H23BrN2O3S
Molecular Weight475.41 g/mol
Exact Mass474.06
IUPAC Nameethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c3c(c12)CN(C)CO3
InChIInChI=1S/C22H23BrN2O3S/c1-4-27-22(26)20-18(12-29-14-8-6-5-7-9-14)25(3)17-10-16(23)21-15(19(17)20)11-24(2)13-28-21/h5-10H,4,11-13H2,1-3H3
InChIKeyXQLHHSRAXYIVGH-UHFFFAOYSA-N
XLogP5.19
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The IUPAC name of ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (CID 58326984) is ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The canonical SMILES for ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c3c(c12)CN(C)CO3.
What is the InChIKey of ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The InChIKey is XQLHHSRAXYIVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3S/c1-4-27-22(26)20-18(12-29-14-8-6-5-7-9-14)25(3)17-10-16(23)21-15(19(17)20)11-24(2)13-28-21/h5-10H,4,11-13H2,1-3H3.
What are the key properties of ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate has a molecular weight of 475.41 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is sourced from PubChem (CID 58326984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).