6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one

C24H24N2O3S — CID 54229446

IUPAC6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one
SMILESCN(C)c1ccc(C2(Oc3cccc(S)c3)OC(=O)c3cc(N(C)C)ccc32)cc1
InChIInChI=1S/C24H24N2O3S/c1-25(2)17-10-8-16(9-11-17)24(28-19-6-5-7-20(30)15-19)22-13-12-18(26(3)4)14-21(22)23(27)29-24/h5-15,30H,1-4H3
InChIKeyQIEVLSDYFYQGFM-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.56
Rot. Bonds5

About 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one

6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one (PubChem CID 54229446) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one
PubChem CID54229446
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one
SMILESCN(C)c1ccc(C2(Oc3cccc(S)c3)OC(=O)c3cc(N(C)C)ccc32)cc1
InChIInChI=1S/C24H24N2O3S/c1-25(2)17-10-8-16(9-11-17)24(28-19-6-5-7-20(30)15-19)22-13-12-18(26(3)4)14-21(22)23(27)29-24/h5-15,30H,1-4H3
InChIKeyQIEVLSDYFYQGFM-UHFFFAOYSA-N
XLogP4.56
TPSA42.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one?
The IUPAC name of 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one (CID 54229446) is 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one.
What is the SMILES notation for 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one?
The canonical SMILES for 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one is CN(C)c1ccc(C2(Oc3cccc(S)c3)OC(=O)c3cc(N(C)C)ccc32)cc1.
What is the InChIKey of 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one?
The InChIKey is QIEVLSDYFYQGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-25(2)17-10-8-16(9-11-17)24(28-19-6-5-7-20(30)15-19)22-13-12-18(26(3)4)14-21(22)23(27)29-24/h5-15,30H,1-4H3.
What are the key properties of 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one?
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one has a molecular weight of 420.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(3-sulfanylphenoxy)-2-benzofuran-1-one is sourced from PubChem (CID 54229446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).