6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one

C15H8I2N2O2S — CID 4771539

IUPAC6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc(I)cc1)n1c(=S)[nH]c2ccc(I)cc2c1=O
InChIInChI=1S/C15H8I2N2O2S/c16-9-3-1-8(2-4-9)13(20)19-14(21)11-7-10(17)5-6-12(11)18-15(19)22/h1-7H,(H,18,22)
InChIKeyWLGFQDQUAZFFOA-UHFFFAOYSA-N
MW534.12 g/mol
LogP3.96
Rot. Bonds1

About 6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one

6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771539) has the molecular formula C15H8I2N2O2S and a molecular weight of 534.12 g/mol. Its IUPAC name is 6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771539
Molecular FormulaC15H8I2N2O2S
Molecular Weight534.12 g/mol
Exact Mass533.84
IUPAC Name6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc(I)cc1)n1c(=S)[nH]c2ccc(I)cc2c1=O
InChIInChI=1S/C15H8I2N2O2S/c16-9-3-1-8(2-4-9)13(20)19-14(21)11-7-10(17)5-6-12(11)18-15(19)22/h1-7H,(H,18,22)
InChIKeyWLGFQDQUAZFFOA-UHFFFAOYSA-N
XLogP3.96
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.12
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771373
6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one
CID 4771591
6-iodo-2-sulfanylidene-3-(thiophene-2-carbonyl)-1H-quinazolin-4-one
CID 4771499
6-iodo-3-(2-methylpropanoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771495
3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one
CID 4771543
3-benzoyl-2-sulfanylidene-1H-quinazolin-4-one
CID 4771217
6-iodo-3-(4-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 1387572
6-bromo-3-(2-chlorobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771365
6-iodo-3-(2-methylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 1390156
6-bromo-3-(5-bromo-2-methoxybenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771418
6,8-dichloro-3-(4-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771734
6-bromo-3-(5-bromo-2-methoxy-3-methylbenzoyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4771414

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 4771539) is 6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc(I)cc1)n1c(=S)[nH]c2ccc(I)cc2c1=O.
What is the InChIKey of 6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is WLGFQDQUAZFFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8I2N2O2S/c16-9-3-1-8(2-4-9)13(20)19-14(21)11-7-10(17)5-6-12(11)18-15(19)22/h1-7H,(H,18,22).
What are the key properties of 6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 534.12 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(4-iodobenzoyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).