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

C17H11N2O5S- — CID 3591261

IUPAC4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate
SMILESO=C([O-])c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C17H12N2O5S/c20-15-11-5-13-14(24-8-23-13)6-12(11)18-17(25)19(15)7-9-1-3-10(4-2-9)16(21)22/h1-6H,7-8H2,(H,18,25)(H,21,22)/p-1
InChIKeySZCICMHIUXYBRQ-UHFFFAOYSA-M
MW355.35 g/mol
LogP1.20
Rot. Bonds3

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

4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate (PubChem CID 3591261) has the molecular formula C17H11N2O5S- and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate.

Molecular Properties

Compound Name4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate
PubChem CID3591261
Molecular FormulaC17H11N2O5S-
Molecular Weight355.35 g/mol
Exact Mass355.04
IUPAC Name4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate
SMILESO=C([O-])c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C17H12N2O5S/c20-15-11-5-13-14(24-8-23-13)6-12(11)18-17(25)19(15)7-9-1-3-10(4-2-9)16(21)22/h1-6H,7-8H2,(H,18,25)(H,21,22)/p-1
InChIKeySZCICMHIUXYBRQ-UHFFFAOYSA-M
XLogP1.20
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 5079343
4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 5079345
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 45107037
3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
CID 5049873
3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 3606275
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 3250404
3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032858
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194139
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4246512
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-1H-quinazoline-7-carboxamide
CID 4164766
3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)-N-propan-2-ylpropanamide
CID 4154245

Frequently Asked Questions

What is the IUPAC name of 4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate?
The IUPAC name of 4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate (CID 3591261) is 4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate.
What is the SMILES notation for 4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate?
The canonical SMILES for 4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate is O=C([O-])c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1.
What is the InChIKey of 4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate?
The InChIKey is SZCICMHIUXYBRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12N2O5S/c20-15-11-5-13-14(24-8-23-13)6-12(11)18-17(25)19(15)7-9-1-3-10(4-2-9)16(21)22/h1-6H,7-8H2,(H,18,25)(H,21,22)/p-1.
What are the key properties of 4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate?
4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate has a molecular weight of 355.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate is sourced from PubChem (CID 3591261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).