3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one

C19H20N2O6S — CID 42806006

IUPAC3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(-n2c(=S)[nH]c3c(OC)c(OC)c(OC)cc3c2=O)c(OC)c1
InChIInChI=1S/C19H20N2O6S/c1-23-10-6-7-12(13(8-10)24-2)21-18(22)11-9-14(25-3)16(26-4)17(27-5)15(11)20-19(21)28/h6-9H,1-5H3,(H,20,28)
InChIKeyNHHCYYWOGZOUNS-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.09
Rot. Bonds6

About 3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one

3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 42806006) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID42806006
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(-n2c(=S)[nH]c3c(OC)c(OC)c(OC)cc3c2=O)c(OC)c1
InChIInChI=1S/C19H20N2O6S/c1-23-10-6-7-12(13(8-10)24-2)21-18(22)11-9-14(25-3)16(26-4)17(27-5)15(11)20-19(21)28/h6-9H,1-5H3,(H,20,28)
InChIKeyNHHCYYWOGZOUNS-UHFFFAOYSA-N
XLogP3.09
TPSA83.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 87203073
3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 3439773
6,8-dimethoxy-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588841
3-(2,4-dimethoxyphenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79279431
7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325664
3-(2,4-dimethoxyphenyl)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92652866
(5E)-3-(2,4-dimethoxyphenyl)-5-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6207336
3-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 2731104
5-methoxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 87203020
3-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515079
4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5053752
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one (CID 42806006) is 3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(-n2c(=S)[nH]c3c(OC)c(OC)c(OC)cc3c2=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is NHHCYYWOGZOUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-23-10-6-7-12(13(8-10)24-2)21-18(22)11-9-14(25-3)16(26-4)17(27-5)15(11)20-19(21)28/h6-9H,1-5H3,(H,20,28).
What are the key properties of 3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one?
3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 404.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 42806006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).