6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one

C16H10Br2N2O3S — CID 4771418

IUPAC6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(Br)cc1C(=O)n1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C16H10Br2N2O3S/c1-23-13-5-3-9(18)7-11(13)15(22)20-14(21)10-6-8(17)2-4-12(10)19-16(20)24/h2-7H,1H3,(H,19,24)
InChIKeyZXXDTWMASXDWNI-UHFFFAOYSA-N
MW470.14 g/mol
LogP4.28
Rot. Bonds2

About 6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one

6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771418) has the molecular formula C16H10Br2N2O3S and a molecular weight of 470.14 g/mol. Its IUPAC name is 6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771418
Molecular FormulaC16H10Br2N2O3S
Molecular Weight470.14 g/mol
Exact Mass467.88
IUPAC Name6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(Br)cc1C(=O)n1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C16H10Br2N2O3S/c1-23-13-5-3-9(18)7-11(13)15(22)20-14(21)10-6-8(17)2-4-12(10)19-16(20)24/h2-7H,1H3,(H,19,24)
InChIKeyZXXDTWMASXDWNI-UHFFFAOYSA-N
XLogP4.28
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.14
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4771418) is 6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(Br)cc1C(=O)n1c(=S)[nH]c2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZXXDTWMASXDWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2N2O3S/c1-23-13-5-3-9(18)7-11(13)15(22)20-14(21)10-6-8(17)2-4-12(10)19-16(20)24/h2-7H,1H3,(H,19,24).
What are the key properties of 6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 470.14 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).