6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one

C18H15IN2O5S — CID 4771591

IUPAC6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one
SMILESCOc1cc(C(=O)n2c(=S)[nH]c3ccc(I)cc3c2=O)cc(OC)c1OC
InChIInChI=1S/C18H15IN2O5S/c1-24-13-6-9(7-14(25-2)15(13)26-3)16(22)21-17(23)11-8-10(19)4-5-12(11)20-18(21)27/h4-8H,1-3H3,(H,20,27)
InChIKeyZMBJGFZZKGKIRK-UHFFFAOYSA-N
MW498.30 g/mol
LogP3.38
Rot. Bonds4

About 6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one

6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one (PubChem CID 4771591) has the molecular formula C18H15IN2O5S and a molecular weight of 498.30 g/mol. Its IUPAC name is 6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one
PubChem CID4771591
Molecular FormulaC18H15IN2O5S
Molecular Weight498.30 g/mol
Exact Mass497.97
IUPAC Name6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one
SMILESCOc1cc(C(=O)n2c(=S)[nH]c3ccc(I)cc3c2=O)cc(OC)c1OC
InChIInChI=1S/C18H15IN2O5S/c1-24-13-6-9(7-14(25-2)15(13)26-3)16(22)21-17(23)11-8-10(19)4-5-12(11)20-18(21)27/h4-8H,1-3H3,(H,20,27)
InChIKeyZMBJGFZZKGKIRK-UHFFFAOYSA-N
XLogP3.38
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one?
The IUPAC name of 6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one (CID 4771591) is 6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one.
What is the SMILES notation for 6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one?
The canonical SMILES for 6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one is COc1cc(C(=O)n2c(=S)[nH]c3ccc(I)cc3c2=O)cc(OC)c1OC.
What is the InChIKey of 6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one?
The InChIKey is ZMBJGFZZKGKIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O5S/c1-24-13-6-9(7-14(25-2)15(13)26-3)16(22)21-17(23)11-8-10(19)4-5-12(11)20-18(21)27/h4-8H,1-3H3,(H,20,27).
What are the key properties of 6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one?
6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one has a molecular weight of 498.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-sulfanylidene-3-(3,4,5-trimethoxybenzoyl)-1H-quinazolin-4-one is sourced from PubChem (CID 4771591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).