3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide

C15H17N3O4S — CID 4154245

IUPAC3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C15H17N3O4S/c1-8(2)16-13(19)3-4-18-14(20)9-5-11-12(22-7-21-11)6-10(9)17-15(18)23/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,23)
InChIKeyUSTHBFPGRRDYPV-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.70
Rot. Bonds4

About 3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide

3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide (PubChem CID 4154245) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide
PubChem CID4154245
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C15H17N3O4S/c1-8(2)16-13(19)3-4-18-14(20)9-5-11-12(22-7-21-11)6-10(9)17-15(18)23/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,23)
InChIKeyUSTHBFPGRRDYPV-UHFFFAOYSA-N
XLogP1.70
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide (CID 4154245) is 3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide is CC(C)NC(=O)CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3.
What is the InChIKey of 3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide?
The InChIKey is USTHBFPGRRDYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-8(2)16-13(19)3-4-18-14(20)9-5-11-12(22-7-21-11)6-10(9)17-15(18)23/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,23).
What are the key properties of 3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide?
3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide has a molecular weight of 335.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 4154245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).