4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide

C28H20Cl2N2O4S2 — CID 155630878

IUPAC4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide
SMILESO=Cc1cccc2c(Cl)ccc(C(=O)NCCSSCCN3C(=O)c4cccc5c(Cl)ccc(c45)C3=O)c12
InChIInChI=1S/C28H20Cl2N2O4S2/c29-22-9-7-19(24-16(15-33)3-1-4-17(22)24)26(34)31-11-13-37-38-14-12-32-27(35)20-6-2-5-18-23(30)10-8-21(25(18)20)28(32)36/h1-10,15H,11-14H2,(H,31,34)
InChIKeyYIQXOGPZIFZGTB-UHFFFAOYSA-N
MW583.52 g/mol
LogP6.52
Rot. Bonds9

About 4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide

4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide (PubChem CID 155630878) has the molecular formula C28H20Cl2N2O4S2 and a molecular weight of 583.52 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide
PubChem CID155630878
Molecular FormulaC28H20Cl2N2O4S2
Molecular Weight583.52 g/mol
Exact Mass582.02
IUPAC Name4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide
SMILESO=Cc1cccc2c(Cl)ccc(C(=O)NCCSSCCN3C(=O)c4cccc5c(Cl)ccc(c45)C3=O)c12
InChIInChI=1S/C28H20Cl2N2O4S2/c29-22-9-7-19(24-16(15-33)3-1-4-17(22)24)26(34)31-11-13-37-38-14-12-32-27(35)20-6-2-5-18-23(30)10-8-21(25(18)20)28(32)36/h1-10,15H,11-14H2,(H,31,34)
InChIKeyYIQXOGPZIFZGTB-UHFFFAOYSA-N
XLogP6.52
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide?
The IUPAC name of 4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide (CID 155630878) is 4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide?
The canonical SMILES for 4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide is O=Cc1cccc2c(Cl)ccc(C(=O)NCCSSCCN3C(=O)c4cccc5c(Cl)ccc(c45)C3=O)c12.
What is the InChIKey of 4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide?
The InChIKey is YIQXOGPZIFZGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4S2/c29-22-9-7-19(24-16(15-33)3-1-4-17(22)24)26(34)31-11-13-37-38-14-12-32-27(35)20-6-2-5-18-23(30)10-8-21(25(18)20)28(32)36/h1-10,15H,11-14H2,(H,31,34).
What are the key properties of 4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide?
4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide has a molecular weight of 583.52 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[2-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyldisulfanyl]ethyl]-8-formylnaphthalene-1-carboxamide is sourced from PubChem (CID 155630878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).