benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium

C24H29N4O4S+ — CID 4661460

IUPACbenzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
SMILESC[NH+](CCCNC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)Cc1ccccc1
InChIInChI=1S/C24H28N4O4S/c1-27(15-17-7-3-2-4-8-17)11-6-10-25-22(29)9-5-12-28-23(30)18-13-20-21(32-16-31-20)14-19(18)26-24(28)33/h2-4,7-8,13-14H,5-6,9-12,15-16H2,1H3,(H,25,29)(H,26,33)/p+1
InChIKeyRKRLDHMXCSOLKB-UHFFFAOYSA-O
MW469.59 g/mol
LogP1.79
Rot. Bonds10

About benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium

benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium (PubChem CID 4661460) has the molecular formula C24H29N4O4S+ and a molecular weight of 469.59 g/mol. Its IUPAC name is benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
PubChem CID4661460
Molecular FormulaC24H29N4O4S+
Molecular Weight469.59 g/mol
Exact Mass469.19
IUPAC Namebenzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
SMILESC[NH+](CCCNC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)Cc1ccccc1
InChIInChI=1S/C24H28N4O4S/c1-27(15-17-7-3-2-4-8-17)11-6-10-25-22(29)9-5-12-28-23(30)18-13-20-21(32-16-31-20)14-19(18)26-24(28)33/h2-4,7-8,13-14H,5-6,9-12,15-16H2,1H3,(H,25,29)(H,26,33)/p+1
InChIKeyRKRLDHMXCSOLKB-UHFFFAOYSA-O
XLogP1.79
TPSA89.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium with MolForge

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Related Compounds

diethyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 5063136
N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5206475
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 46369846
N-cyclopropyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 4306780
N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5003085
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 3574267
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide
CID 4154245
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 18592752
N-cyclopentyl-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 4659924
7-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3243065

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium?
The IUPAC name of benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium (CID 4661460) is benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium.
What is the SMILES notation for benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium?
The canonical SMILES for benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium is C[NH+](CCCNC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)Cc1ccccc1.
What is the InChIKey of benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium?
The InChIKey is RKRLDHMXCSOLKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N4O4S/c1-27(15-17-7-3-2-4-8-17)11-6-10-25-22(29)9-5-12-28-23(30)18-13-20-21(32-16-31-20)14-19(18)26-24(28)33/h2-4,7-8,13-14H,5-6,9-12,15-16H2,1H3,(H,25,29)(H,26,33)/p+1.
What are the key properties of benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium?
benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium has a molecular weight of 469.59 g/mol, XLogP of 1.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium is sourced from PubChem (CID 4661460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).