bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

C50H52N2O16S4 — CID 169431663

IUPACbis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
SMILESC=C(CC(=O)OCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)OCCN1C(=O)c2cccc3cccc(c23)C1=O.O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C33H24N2O8.C17H28O8S4/c1-19(33(41)43-17-15-35-31(39)24-12-4-8-21-9-5-13-25(28(21)24)32(35)40)18-26(36)42-16-14-34-29(37)22-10-2-6-20-7-3-11-23(27(20)22)30(34)38;18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h2-13H,1,14-18H2;26-29H,1-12H2
InChIKeyYLUAUXUBUGGROJ-UHFFFAOYSA-N
MW1065.23 g/mol
LogP5.34
Rot. Bonds25

About bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate

bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate (PubChem CID 169431663) has the molecular formula C50H52N2O16S4 and a molecular weight of 1065.23 g/mol. Its IUPAC name is bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Namebis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
PubChem CID169431663
Molecular FormulaC50H52N2O16S4
Molecular Weight1065.23 g/mol
Exact Mass1064.22
IUPAC Namebis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
SMILESC=C(CC(=O)OCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)OCCN1C(=O)c2cccc3cccc(c23)C1=O.O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C33H24N2O8.C17H28O8S4/c1-19(33(41)43-17-15-35-31(39)24-12-4-8-21-9-5-13-25(28(21)24)32(35)40)18-26(36)42-16-14-34-29(37)22-10-2-6-20-7-3-11-23(27(20)22)30(34)38;18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h2-13H,1,14-18H2;26-29H,1-12H2
InChIKeyYLUAUXUBUGGROJ-UHFFFAOYSA-N
XLogP5.34
TPSA232.56 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.23
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?
The IUPAC name of bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate (CID 169431663) is bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate.
What is the SMILES notation for bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?
The canonical SMILES for bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate is C=C(CC(=O)OCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)OCCN1C(=O)c2cccc3cccc(c23)C1=O.O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS.
What is the InChIKey of bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?
The InChIKey is YLUAUXUBUGGROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O8.C17H28O8S4/c1-19(33(41)43-17-15-35-31(39)24-12-4-8-21-9-5-13-25(28(21)24)32(35)40)18-26(36)42-16-14-34-29(37)22-10-2-6-20-7-3-11-23(27(20)22)30(34)38;18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h2-13H,1,14-18H2;26-29H,1-12H2.
What are the key properties of bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate?
bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate has a molecular weight of 1065.23 g/mol, XLogP of 5.34, 25 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate is sourced from PubChem (CID 169431663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).