dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate

C26H23NO4S — CID 166671068

IUPACdimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(N(C)Cc2ccc3c(c2)sc2ccccc23)cc1)C(=O)OC
InChIInChI=1S/C26H23NO4S/c1-27(16-18-10-13-21-20-6-4-5-7-23(20)32-24(21)15-18)19-11-8-17(9-12-19)14-22(25(28)30-2)26(29)31-3/h4-15H,16H2,1-3H3
InChIKeyHRLHTQWBKLBWSJ-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.42
Rot. Bonds6

About dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate

dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate (PubChem CID 166671068) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate
PubChem CID166671068
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Namedimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(N(C)Cc2ccc3c(c2)sc2ccccc23)cc1)C(=O)OC
InChIInChI=1S/C26H23NO4S/c1-27(16-18-10-13-21-20-6-4-5-7-23(20)32-24(21)15-18)19-11-8-17(9-12-19)14-22(25(28)30-2)26(29)31-3/h4-15H,16H2,1-3H3
InChIKeyHRLHTQWBKLBWSJ-UHFFFAOYSA-N
XLogP5.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate (CID 166671068) is dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate is COC(=O)C(=Cc1ccc(N(C)Cc2ccc3c(c2)sc2ccccc23)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate?
The InChIKey is HRLHTQWBKLBWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-27(16-18-10-13-21-20-6-4-5-7-23(20)32-24(21)15-18)19-11-8-17(9-12-19)14-22(25(28)30-2)26(29)31-3/h4-15H,16H2,1-3H3.
What are the key properties of dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate?
dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate has a molecular weight of 445.54 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[dibenzothiophen-3-ylmethyl(methyl)amino]phenyl]methylidene]propanedioate is sourced from PubChem (CID 166671068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).