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

C25H29BrN2O3S — CID 58326989

IUPACethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCCCN1COc2c(Br)cc3c(c2C1)c(C(=O)OCC)c(CSc1ccccc1)n3C
InChIInChI=1S/C25H29BrN2O3S/c1-4-6-12-28-14-18-22-20(13-19(26)24(18)31-16-28)27(3)21(23(22)25(29)30-5-2)15-32-17-10-8-7-9-11-17/h7-11,13H,4-6,12,14-16H2,1-3H3
InChIKeyQMOJRLYGRFDGIR-UHFFFAOYSA-N
MW517.49 g/mol
LogP6.36
Rot. Bonds8

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

ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (PubChem CID 58326989) has the molecular formula C25H29BrN2O3S and a molecular weight of 517.49 g/mol. Its IUPAC name is ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
PubChem CID58326989
Molecular FormulaC25H29BrN2O3S
Molecular Weight517.49 g/mol
Exact Mass516.11
IUPAC Nameethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCCCN1COc2c(Br)cc3c(c2C1)c(C(=O)OCC)c(CSc1ccccc1)n3C
InChIInChI=1S/C25H29BrN2O3S/c1-4-6-12-28-14-18-22-20(13-19(26)24(18)31-16-28)27(3)21(23(22)25(29)30-5-2)15-32-17-10-8-7-9-11-17/h7-11,13H,4-6,12,14-16H2,1-3H3
InChIKeyQMOJRLYGRFDGIR-UHFFFAOYSA-N
XLogP6.36
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate with MolForge

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Related Compounds

ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58327003
ethyl 5-bromo-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326984
ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 86580088
ethyl 2,7-dimethyl-8-(phenylsulfanylmethyl)-5-pyridin-3-yl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate;dihydrochloride
CID 162307987
ethyl 4-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 150309043
ethyl 6-bromo-4-(dimethylamino(113C)methyl)-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
CID 71695228
ethyl 5-bromo-2,7-dimethyl-8-[(4-methylanilino)methyl]-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326957
ethyl 5-bromo-8-[(dimethylamino)methyl]-2-methyl-7-phenyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58327021
ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
CID 58326960
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate;phosphoric acid
CID 11613939
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
3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid
CID 129316193

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The IUPAC name of ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (CID 58326989) is ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is CCCCN1COc2c(Br)cc3c(c2C1)c(C(=O)OCC)c(CSc1ccccc1)n3C.
What is the InChIKey of ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The InChIKey is QMOJRLYGRFDGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O3S/c1-4-6-12-28-14-18-22-20(13-19(26)24(18)31-16-28)27(3)21(23(22)25(29)30-5-2)15-32-17-10-8-7-9-11-17/h7-11,13H,4-6,12,14-16H2,1-3H3.
What are the key properties of ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate has a molecular weight of 517.49 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-butyl-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is sourced from PubChem (CID 58326989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).