N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide

C19H25N3O4S — CID 5206475

IUPACN-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
SMILESCCCCNC(=O)CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C19H25N3O4S/c1-2-3-8-20-17(23)7-5-4-6-9-22-18(24)13-10-15-16(26-12-25-15)11-14(13)21-19(22)27/h10-11H,2-9,12H2,1H3,(H,20,23)(H,21,27)
InChIKeyQBBDWIJZMPUUBY-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.26
Rot. Bonds9

About N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide

N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide (PubChem CID 5206475) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide.

Molecular Properties

Compound NameN-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
PubChem CID5206475
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC NameN-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
SMILESCCCCNC(=O)CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C19H25N3O4S/c1-2-3-8-20-17(23)7-5-4-6-9-22-18(24)13-10-15-16(26-12-25-15)11-14(13)21-19(22)27/h10-11H,2-9,12H2,1H3,(H,20,23)(H,21,27)
InChIKeyQBBDWIJZMPUUBY-UHFFFAOYSA-N
XLogP3.26
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide?
The IUPAC name of N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide (CID 5206475) is N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide.
What is the SMILES notation for N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide?
The canonical SMILES for N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide is CCCCNC(=O)CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3.
What is the InChIKey of N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide?
The InChIKey is QBBDWIJZMPUUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-3-8-20-17(23)7-5-4-6-9-22-18(24)13-10-15-16(26-12-25-15)11-14(13)21-19(22)27/h10-11H,2-9,12H2,1H3,(H,20,23)(H,21,27).
What are the key properties of N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide?
N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide has a molecular weight of 391.49 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide is sourced from PubChem (CID 5206475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).