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

C17H13IN2O3S — CID 4771543

IUPAC3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cccc(C(=O)n2c(=S)[nH]c3ccc(I)cc3c2=O)c1
InChIInChI=1S/C17H13IN2O3S/c1-2-23-12-5-3-4-10(8-12)15(21)20-16(22)13-9-11(18)6-7-14(13)19-17(20)24/h3-9H,2H2,1H3,(H,19,24)
InChIKeyHVHVCIUQLINKIU-UHFFFAOYSA-N
MW452.27 g/mol
LogP3.75
Rot. Bonds3

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

3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771543) has the molecular formula C17H13IN2O3S and a molecular weight of 452.27 g/mol. Its IUPAC name is 3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771543
Molecular FormulaC17H13IN2O3S
Molecular Weight452.27 g/mol
Exact Mass451.97
IUPAC Name3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cccc(C(=O)n2c(=S)[nH]c3ccc(I)cc3c2=O)c1
InChIInChI=1S/C17H13IN2O3S/c1-2-23-12-5-3-4-10(8-12)15(21)20-16(22)13-9-11(18)6-7-14(13)19-17(20)24/h3-9H,2H2,1H3,(H,19,24)
InChIKeyHVHVCIUQLINKIU-UHFFFAOYSA-N
XLogP3.75
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one (CID 4771543) is 3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one is CCOc1cccc(C(=O)n2c(=S)[nH]c3ccc(I)cc3c2=O)c1.
What is the InChIKey of 3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is HVHVCIUQLINKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN2O3S/c1-2-23-12-5-3-4-10(8-12)15(21)20-16(22)13-9-11(18)6-7-14(13)19-17(20)24/h3-9H,2H2,1H3,(H,19,24).
What are the key properties of 3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one?
3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 452.27 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxybenzoyl)-6-iodo-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).