6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one

C16H9Cl2N3O5S — CID 4771779

IUPAC6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(C(=O)n2c(=S)[nH]c3c(Cl)cc(Cl)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H9Cl2N3O5S/c1-26-12-3-2-7(4-11(12)21(24)25)14(22)20-15(23)9-5-8(17)6-10(18)13(9)19-16(20)27/h2-6H,1H3,(H,19,27)
InChIKeyLJPBDOGONZIQQD-UHFFFAOYSA-N
MW426.24 g/mol
LogP3.97
Rot. Bonds3

About 6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one

6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771779) has the molecular formula C16H9Cl2N3O5S and a molecular weight of 426.24 g/mol. Its IUPAC name is 6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771779
Molecular FormulaC16H9Cl2N3O5S
Molecular Weight426.24 g/mol
Exact Mass424.96
IUPAC Name6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(C(=O)n2c(=S)[nH]c3c(Cl)cc(Cl)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H9Cl2N3O5S/c1-26-12-3-2-7(4-11(12)21(24)25)14(22)20-15(23)9-5-8(17)6-10(18)13(9)19-16(20)27/h2-6H,1H3,(H,19,27)
InChIKeyLJPBDOGONZIQQD-UHFFFAOYSA-N
XLogP3.97
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.24
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771734
6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4771653
6,8-dichloro-3-(2,2-dimethylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771645
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
(3R)-4,6-dichloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 1422583
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7353856
(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427141
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
N-[(3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methylidene]hydroxylamine
CID 5073130

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4771779) is 6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(C(=O)n2c(=S)[nH]c3c(Cl)cc(Cl)cc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is LJPBDOGONZIQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O5S/c1-26-12-3-2-7(4-11(12)21(24)25)14(22)20-15(23)9-5-8(17)6-10(18)13(9)19-16(20)27/h2-6H,1H3,(H,19,27).
What are the key properties of 6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 426.24 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(4-methoxy-3-nitrobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).