methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate

C21H26N2O5S2 — CID 171352374

IUPACmethyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate
SMILESCOS(=O)(=O)CCCCSc1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O
InChIInChI=1S/C21H26N2O5S2/c1-22(2)11-12-23-20(24)16-8-6-7-15-18(10-9-17(19(15)16)21(23)25)29-13-4-5-14-30(26,27)28-3/h6-10H,4-5,11-14H2,1-3H3
InChIKeyGPIZWQHRWQLLPX-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.85
Rot. Bonds10

About methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate

methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate (PubChem CID 171352374) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate
PubChem CID171352374
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Namemethyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate
SMILESCOS(=O)(=O)CCCCSc1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O
InChIInChI=1S/C21H26N2O5S2/c1-22(2)11-12-23-20(24)16-8-6-7-15-18(10-9-17(19(15)16)21(23)25)29-13-4-5-14-30(26,27)28-3/h6-10H,4-5,11-14H2,1-3H3
InChIKeyGPIZWQHRWQLLPX-UHFFFAOYSA-N
XLogP2.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate?
The IUPAC name of methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate (CID 171352374) is methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate.
What is the SMILES notation for methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate?
The canonical SMILES for methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate is COS(=O)(=O)CCCCSc1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.
What is the InChIKey of methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate?
The InChIKey is GPIZWQHRWQLLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-22(2)11-12-23-20(24)16-8-6-7-15-18(10-9-17(19(15)16)21(23)25)29-13-4-5-14-30(26,27)28-3/h6-10H,4-5,11-14H2,1-3H3.
What are the key properties of methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate?
methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate has a molecular weight of 450.58 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]sulfanylbutane-1-sulfonate is sourced from PubChem (CID 171352374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).