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

C17H12Br2N2O3S — CID 4771414

IUPAC6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1c(C)cc(Br)cc1C(=O)n1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C17H12Br2N2O3S/c1-8-5-10(19)7-12(14(8)24-2)16(23)21-15(22)11-6-9(18)3-4-13(11)20-17(21)25/h3-7H,1-2H3,(H,20,25)
InChIKeyWVESAUCJCDGMBT-UHFFFAOYSA-N
MW484.17 g/mol
LogP4.59
Rot. Bonds2

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

6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771414) has the molecular formula C17H12Br2N2O3S and a molecular weight of 484.17 g/mol. Its IUPAC name is 6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771414
Molecular FormulaC17H12Br2N2O3S
Molecular Weight484.17 g/mol
Exact Mass481.89
IUPAC Name6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1c(C)cc(Br)cc1C(=O)n1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C17H12Br2N2O3S/c1-8-5-10(19)7-12(14(8)24-2)16(23)21-15(22)11-6-9(18)3-4-13(11)20-17(21)25/h3-7H,1-2H3,(H,20,25)
InChIKeyWVESAUCJCDGMBT-UHFFFAOYSA-N
XLogP4.59
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.17
LogP ≤ 54.59
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-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4771414) is 6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is COc1c(C)cc(Br)cc1C(=O)n1c(=S)[nH]c2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is WVESAUCJCDGMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N2O3S/c1-8-5-10(19)7-12(14(8)24-2)16(23)21-15(22)11-6-9(18)3-4-13(11)20-17(21)25/h3-7H,1-2H3,(H,20,25).
What are the key properties of 6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 484.17 g/mol, XLogP of 4.59, 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-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).