3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one

C20H20N2O5S — CID 3250404

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(Cc3ccc4c(c3)OCO4)c(=O)c2cc1OCC
InChIInChI=1S/C20H20N2O5S/c1-3-24-17-8-13-14(9-18(17)25-4-2)21-20(28)22(19(13)23)10-12-5-6-15-16(7-12)27-11-26-15/h5-9H,3-4,10-11H2,1-2H3,(H,21,28)
InChIKeySYBHPDLUDPXILS-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.63
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3250404) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3250404
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2[nH]c(=S)n(Cc3ccc4c(c3)OCO4)c(=O)c2cc1OCC
InChIInChI=1S/C20H20N2O5S/c1-3-24-17-8-13-14(9-18(17)25-4-2)21-20(28)22(19(13)23)10-12-5-6-15-16(7-12)27-11-26-15/h5-9H,3-4,10-11H2,1-2H3,(H,21,28)
InChIKeySYBHPDLUDPXILS-UHFFFAOYSA-N
XLogP3.63
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.63
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

3-[(4-chlorophenyl)methyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 3261614
3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
CID 5049873
3-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 7032858
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-N-(3,4,5-trimethoxyphenyl)-1H-quinazoline-7-carboxamide
CID 4164766
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4246512
4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzoate
CID 3591261
6,7-diethoxy-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3243613
6,7-diethoxy-3-(3-methylbutyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5044544
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 62907167
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoic acid
CID 4154798
2-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]acetic acid
CID 4163357

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one (CID 3250404) is 3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one is CCOc1cc2[nH]c(=S)n(Cc3ccc4c(c3)OCO4)c(=O)c2cc1OCC.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is SYBHPDLUDPXILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-3-24-17-8-13-14(9-18(17)25-4-2)21-20(28)22(19(13)23)10-12-5-6-15-16(7-12)27-11-26-15/h5-9H,3-4,10-11H2,1-2H3,(H,21,28).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 400.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3250404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).