methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate

C22H23N3O10S2 — CID 11330337

IUPACmethyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate
SMILESCOC(=O)CS(=O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O
InChIInChI=1S/C22H23N3O10S2/c1-13(26)35-10-7-25-21(28)18-15-11-14(37(31,32)24-5-8-34-9-6-24)3-4-16(15)23-20(19(18)22(25)29)36(30)12-17(27)33-2/h3-4,11H,5-10,12H2,1-2H3
InChIKeyXRKFHSGGDOPZTN-UHFFFAOYSA-N
MW553.57 g/mol
LogP-0.30
Rot. Bonds8

About methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate

methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate (PubChem CID 11330337) has the molecular formula C22H23N3O10S2 and a molecular weight of 553.57 g/mol. Its IUPAC name is methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate
PubChem CID11330337
Molecular FormulaC22H23N3O10S2
Molecular Weight553.57 g/mol
Exact Mass553.08
IUPAC Namemethyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate
SMILESCOC(=O)CS(=O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O
InChIInChI=1S/C22H23N3O10S2/c1-13(26)35-10-7-25-21(28)18-15-11-14(37(31,32)24-5-8-34-9-6-24)3-4-16(15)23-20(19(18)22(25)29)36(30)12-17(27)33-2/h3-4,11H,5-10,12H2,1-2H3
InChIKeyXRKFHSGGDOPZTN-UHFFFAOYSA-N
XLogP-0.30
TPSA166.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate?
The IUPAC name of methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate (CID 11330337) is methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate.
What is the SMILES notation for methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate?
The canonical SMILES for methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate is COC(=O)CS(=O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O.
What is the InChIKey of methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate?
The InChIKey is XRKFHSGGDOPZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O10S2/c1-13(26)35-10-7-25-21(28)18-15-11-14(37(31,32)24-5-8-34-9-6-24)3-4-16(15)23-20(19(18)22(25)29)36(30)12-17(27)33-2/h3-4,11H,5-10,12H2,1-2H3.
What are the key properties of methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate?
methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate has a molecular weight of 553.57 g/mol, XLogP of -0.30, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfinylacetate is sourced from PubChem (CID 11330337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).