benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate

C37H36N2O4S2 — CID 59269957

IUPACbenzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate
SMILESCSCCCCCSCCCn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3C(=O)OCc1ccccc1
InChIInChI=1S/C37H36N2O4S2/c1-44-20-10-3-11-21-45-22-12-19-38-31-17-8-6-15-27(31)35(40)29-24-34-30(23-33(29)38)36(41)28-16-7-9-18-32(28)39(34)37(42)43-25-26-13-4-2-5-14-26/h2,4-9,13-18,23-24H,3,10-12,19-22,25H2,1H3
InChIKeyWNZLZTODCCAAIB-UHFFFAOYSA-N
MW636.84 g/mol
LogP8.46
Rot. Bonds12

About benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate

benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate (PubChem CID 59269957) has the molecular formula C37H36N2O4S2 and a molecular weight of 636.84 g/mol. Its IUPAC name is benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate
PubChem CID59269957
Molecular FormulaC37H36N2O4S2
Molecular Weight636.84 g/mol
Exact Mass636.21
IUPAC Namebenzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate
SMILESCSCCCCCSCCCn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3C(=O)OCc1ccccc1
InChIInChI=1S/C37H36N2O4S2/c1-44-20-10-3-11-21-45-22-12-19-38-31-17-8-6-15-27(31)35(40)29-24-34-30(23-33(29)38)36(41)28-16-7-9-18-32(28)39(34)37(42)43-25-26-13-4-2-5-14-26/h2,4-9,13-18,23-24H,3,10-12,19-22,25H2,1H3
InChIKeyWNZLZTODCCAAIB-UHFFFAOYSA-N
XLogP8.46
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate?
The IUPAC name of benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate (CID 59269957) is benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate.
What is the SMILES notation for benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate?
The canonical SMILES for benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate is CSCCCCCSCCCn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate?
The InChIKey is WNZLZTODCCAAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O4S2/c1-44-20-10-3-11-21-45-22-12-19-38-31-17-8-6-15-27(31)35(40)29-24-34-30(23-33(29)38)36(41)28-16-7-9-18-32(28)39(34)37(42)43-25-26-13-4-2-5-14-26/h2,4-9,13-18,23-24H,3,10-12,19-22,25H2,1H3.
What are the key properties of benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate?
benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate has a molecular weight of 636.84 g/mol, XLogP of 8.46, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 12-[3-(5-methylsulfanylpentylsulfanyl)propyl]-7,14-dioxoquinolino[2,3-b]acridine-5-carboxylate is sourced from PubChem (CID 59269957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).