6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one

C17H13BrN2O4S — CID 4771419

IUPAC6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(C(=O)n2c(=S)[nH]c3ccc(Br)cc3c2=O)c(OC)c1
InChIInChI=1S/C17H13BrN2O4S/c1-23-10-4-5-11(14(8-10)24-2)15(21)20-16(22)12-7-9(18)3-6-13(12)19-17(20)25/h3-8H,1-2H3,(H,19,25)
InChIKeyMJBNLTVCYKXCGM-UHFFFAOYSA-N
MW421.27 g/mol
LogP3.53
Rot. Bonds3

About 6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one

6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771419) has the molecular formula C17H13BrN2O4S and a molecular weight of 421.27 g/mol. Its IUPAC name is 6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771419
Molecular FormulaC17H13BrN2O4S
Molecular Weight421.27 g/mol
Exact Mass419.98
IUPAC Name6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(C(=O)n2c(=S)[nH]c3ccc(Br)cc3c2=O)c(OC)c1
InChIInChI=1S/C17H13BrN2O4S/c1-23-10-4-5-11(14(8-10)24-2)15(21)20-16(22)12-7-9(18)3-6-13(12)19-17(20)25/h3-8H,1-2H3,(H,19,25)
InChIKeyMJBNLTVCYKXCGM-UHFFFAOYSA-N
XLogP3.53
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4771419) is 6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(C(=O)n2c(=S)[nH]c3ccc(Br)cc3c2=O)c(OC)c1.
What is the InChIKey of 6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is MJBNLTVCYKXCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4S/c1-23-10-4-5-11(14(8-10)24-2)15(21)20-16(22)12-7-9(18)3-6-13(12)19-17(20)25/h3-8H,1-2H3,(H,19,25).
What are the key properties of 6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 421.27 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2,4-dimethoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).