(8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate

C21H18N2O5S — CID 68569234

IUPAC(8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate
SMILESCCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(S(=O)Cc4ccccc4)cc3c12
InChIInChI=1S/C21H18N2O5S/c1-2-27-21(25)28-17-11-22-19-18(17)15-10-14(8-9-16(15)23-20(19)24)29(26)12-13-6-4-3-5-7-13/h3-11,22H,2,12H2,1H3,(H,23,24)
InChIKeyDQEZRYBQNNOZJJ-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.85
Rot. Bonds5

About (8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate

(8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate (PubChem CID 68569234) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is (8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate.

Molecular Properties

Compound Name(8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate
PubChem CID68569234
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name(8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate
SMILESCCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(S(=O)Cc4ccccc4)cc3c12
InChIInChI=1S/C21H18N2O5S/c1-2-27-21(25)28-17-11-22-19-18(17)15-10-14(8-9-16(15)23-20(19)24)29(26)12-13-6-4-3-5-7-13/h3-11,22H,2,12H2,1H3,(H,23,24)
InChIKeyDQEZRYBQNNOZJJ-UHFFFAOYSA-N
XLogP3.85
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate?
The IUPAC name of (8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate (CID 68569234) is (8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate.
What is the SMILES notation for (8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate?
The canonical SMILES for (8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate is CCOC(=O)Oc1c[nH]c2c(=O)[nH]c3ccc(S(=O)Cc4ccccc4)cc3c12.
What is the InChIKey of (8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate?
The InChIKey is DQEZRYBQNNOZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-2-27-21(25)28-17-11-22-19-18(17)15-10-14(8-9-16(15)23-20(19)24)29(26)12-13-6-4-3-5-7-13/h3-11,22H,2,12H2,1H3,(H,23,24).
What are the key properties of (8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate?
(8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate has a molecular weight of 410.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzylsulfinyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl) ethyl carbonate is sourced from PubChem (CID 68569234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).