3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

C19H11BrN2O3S — CID 4771308

IUPAC3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc(-c2ccc(Br)cc2)o1)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C19H11BrN2O3S/c20-12-7-5-11(6-8-12)15-9-10-16(25-15)18(24)22-17(23)13-3-1-2-4-14(13)21-19(22)26/h1-10H,(H,21,26)
InChIKeyOBWPCHVKOJVOOU-UHFFFAOYSA-N
MW427.28 g/mol
LogP4.77
Rot. Bonds2

About 3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771308) has the molecular formula C19H11BrN2O3S and a molecular weight of 427.28 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771308
Molecular FormulaC19H11BrN2O3S
Molecular Weight427.28 g/mol
Exact Mass425.97
IUPAC Name3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc(-c2ccc(Br)cc2)o1)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C19H11BrN2O3S/c20-12-7-5-11(6-8-12)15-9-10-16(25-15)18(24)22-17(23)13-3-1-2-4-14(13)21-19(22)26/h1-10H,(H,21,26)
InChIKeyOBWPCHVKOJVOOU-UHFFFAOYSA-N
XLogP4.77
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.77
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 3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 4771308) is 3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc(-c2ccc(Br)cc2)o1)n1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is OBWPCHVKOJVOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN2O3S/c20-12-7-5-11(6-8-12)15-9-10-16(25-15)18(24)22-17(23)13-3-1-2-4-14(13)21-19(22)26/h1-10H,(H,21,26).
What are the key properties of 3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 427.28 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).