3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one

C16H11ClN2O3S — CID 5049873

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11ClN2O3S/c17-10-2-3-12-11(6-10)15(20)19(16(23)18-12)7-9-1-4-13-14(5-9)22-8-21-13/h1-6H,7-8H2,(H,18,23)
InChIKeyYBPVWSVNIXCYJX-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.49
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 5049873) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID5049873
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H11ClN2O3S/c17-10-2-3-12-11(6-10)15(20)19(16(23)18-12)7-9-1-4-13-14(5-9)22-8-21-13/h1-6H,7-8H2,(H,18,23)
InChIKeyYBPVWSVNIXCYJX-UHFFFAOYSA-N
XLogP3.49
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 3250404
4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate
CID 3591261
N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 5079343
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 62907167
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
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
6-chloro-3-(3-hydroxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 15724746
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)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-1H-quinazoline-7-carboxamide
CID 4164766
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one
CID 91337312

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one (CID 5049873) is 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is YBPVWSVNIXCYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c17-10-2-3-12-11(6-10)15(20)19(16(23)18-12)7-9-1-4-13-14(5-9)22-8-21-13/h1-6H,7-8H2,(H,18,23).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 346.80 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 5049873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).