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

C22H24N4O3S — CID 86580088

IUPACethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILES[H]/N=N/c1cc2c(c3c1OCN(C)C3)c(C(=O)OCC)c(CSc1ccccc1)n2C
InChIInChI=1S/C22H24N4O3S/c1-4-28-22(27)20-18(12-30-14-8-6-5-7-9-14)26(3)17-10-16(24-23)21-15(19(17)20)11-25(2)13-29-21/h5-10,23H,4,11-13H2,1-3H3/b24-23+
InChIKeyUXSCXHGKUKXTKG-WCWDXBQESA-N
MW424.53 g/mol
LogP5.09
Rot. Bonds6

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

ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (PubChem CID 86580088) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.

Molecular Properties

Compound Nameethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
PubChem CID86580088
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Nameethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILES[H]/N=N/c1cc2c(c3c1OCN(C)C3)c(C(=O)OCC)c(CSc1ccccc1)n2C
InChIInChI=1S/C22H24N4O3S/c1-4-28-22(27)20-18(12-30-14-8-6-5-7-9-14)26(3)17-10-16(24-23)21-15(19(17)20)11-25(2)13-29-21/h5-10,23H,4,11-13H2,1-3H3/b24-23+
InChIKeyUXSCXHGKUKXTKG-WCWDXBQESA-N
XLogP5.09
TPSA79.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The IUPAC name of ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (CID 86580088) is ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.
What is the SMILES notation for ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The canonical SMILES for ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is [H]/N=N/c1cc2c(c3c1OCN(C)C3)c(C(=O)OCC)c(CSc1ccccc1)n2C.
What is the InChIKey of ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The InChIKey is UXSCXHGKUKXTKG-WCWDXBQESA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-4-28-22(27)20-18(12-30-14-8-6-5-7-9-14)26(3)17-10-16(24-23)21-15(19(17)20)11-25(2)13-29-21/h5-10,23H,4,11-13H2,1-3H3/b24-23+.
What are the key properties of ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate has a molecular weight of 424.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-diazenyl-2,7-dimethyl-8-(phenylsulfanylmethyl)-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is sourced from PubChem (CID 86580088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).