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

C28H27BrN2O3S — CID 58327003

IUPACethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c3c(c12)CN(Cc1ccccc1)CO3
InChIInChI=1S/C28H27BrN2O3S/c1-3-33-28(32)26-24(17-35-20-12-8-5-9-13-20)30(2)23-14-22(29)27-21(25(23)26)16-31(18-34-27)15-19-10-6-4-7-11-19/h4-14H,3,15-18H2,1-2H3
InChIKeyQKPPRPPCXQXOJW-UHFFFAOYSA-N
MW551.51 g/mol
LogP6.76
Rot. Bonds7

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

ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (PubChem CID 58327003) has the molecular formula C28H27BrN2O3S and a molecular weight of 551.51 g/mol. Its IUPAC name is ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
PubChem CID58327003
Molecular FormulaC28H27BrN2O3S
Molecular Weight551.51 g/mol
Exact Mass550.09
IUPAC Nameethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c3c(c12)CN(Cc1ccccc1)CO3
InChIInChI=1S/C28H27BrN2O3S/c1-3-33-28(32)26-24(17-35-20-12-8-5-9-13-20)30(2)23-14-22(29)27-21(25(23)26)16-31(18-34-27)15-19-10-6-4-7-11-19/h4-14H,3,15-18H2,1-2H3
InChIKeyQKPPRPPCXQXOJW-UHFFFAOYSA-N
XLogP6.76
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.51
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The IUPAC name of ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (CID 58327003) is ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The canonical SMILES for ethyl 2-benzyl-5-bromo-7-methyl-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(Cc1ccccc1)CO3.
What is the InChIKey of ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The InChIKey is QKPPRPPCXQXOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O3S/c1-3-33-28(32)26-24(17-35-20-12-8-5-9-13-20)30(2)23-14-22(29)27-21(25(23)26)16-31(18-34-27)15-19-10-6-4-7-11-19/h4-14H,3,15-18H2,1-2H3.
What are the key properties of ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate has a molecular weight of 551.51 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-5-bromo-7-methyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is sourced from PubChem (CID 58327003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).