1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone

C26H22N2O4S2 — CID 2826202

IUPAC1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nc(SCC(=O)c3ccc(OC)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C26H22N2O4S2/c1-31-19-11-7-17(8-12-19)23(29)15-33-25-21-5-3-4-6-22(21)27-26(28-25)34-16-24(30)18-9-13-20(32-2)14-10-18/h3-14H,15-16H2,1-2H3
InChIKeyJCCBQGPFYLZIRS-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.60
Rot. Bonds10

About 1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone

1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone (PubChem CID 2826202) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone
PubChem CID2826202
Molecular FormulaC26H22N2O4S2
Molecular Weight490.61 g/mol
Exact Mass490.10
IUPAC Name1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nc(SCC(=O)c3ccc(OC)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C26H22N2O4S2/c1-31-19-11-7-17(8-12-19)23(29)15-33-25-21-5-3-4-6-22(21)27-26(28-25)34-16-24(30)18-9-13-20(32-2)14-10-18/h3-14H,15-16H2,1-2H3
InChIKeyJCCBQGPFYLZIRS-UHFFFAOYSA-N
XLogP5.60
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone (CID 2826202) is 1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone is COc1ccc(C(=O)CSc2nc(SCC(=O)c3ccc(OC)cc3)c3ccccc3n2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone?
The InChIKey is JCCBQGPFYLZIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-31-19-11-7-17(8-12-19)23(29)15-33-25-21-5-3-4-6-22(21)27-26(28-25)34-16-24(30)18-9-13-20(32-2)14-10-18/h3-14H,15-16H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone?
1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone has a molecular weight of 490.61 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone is sourced from PubChem (CID 2826202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).