7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one

C9H7N3O3S — CID 53367116

IUPAC7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESNn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C9H7N3O3S/c10-12-8(13)4-1-6-7(15-3-14-6)2-5(4)11-9(12)16/h1-2H,3,10H2,(H,11,16)
InChIKeyXGRSNPIYXXMRPD-UHFFFAOYSA-N
MW237.24 g/mol
LogP0.50
Rot. Bonds

About 7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one

7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one (PubChem CID 53367116) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one.

Molecular Properties

Compound Name7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID53367116
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESNn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C9H7N3O3S/c10-12-8(13)4-1-6-7(15-3-14-6)2-5(4)11-9(12)16/h1-2H,3,10H2,(H,11,16)
InChIKeyXGRSNPIYXXMRPD-UHFFFAOYSA-N
XLogP0.50
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 57331406
3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide
CID 4154245
4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate
CID 3591261
N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5206475
N-cyclopropyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 4306780
N-cyclopentyl-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 4659924
1-[6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanoyl]piperidine-4-carboxamide
CID 4243325
8-amino-5H-[1,3]dioxolo[4,5-g]quinazolin-6-one
CID 25152156
8-hydroxy-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 54726414
N-cyclohexyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5003085
diethyl-[3-[4-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanoylamino]propyl]azanium
CID 5063136
5,7-dioxa-11,15,20-triazahexacyclo[10.10.0.02,10.04,8.013,17.018,22]docosa-1(22),2,4(8),9,12,17-hexaene-14,16,19,21-tetrone
CID 11494023

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The IUPAC name of 7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one (CID 53367116) is 7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one.
What is the SMILES notation for 7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The canonical SMILES for 7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one is Nn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3.
What is the InChIKey of 7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
The InChIKey is XGRSNPIYXXMRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c10-12-8(13)4-1-6-7(15-3-14-6)2-5(4)11-9(12)16/h1-2H,3,10H2,(H,11,16).
What are the key properties of 7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one?
7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one has a molecular weight of 237.24 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one is sourced from PubChem (CID 53367116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).