4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol

C28H23NO2S — CID 102296106

IUPAC4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol
SMILESCOc1ccc(N(c2ccc(C#Cc3ccc(S)cc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H23NO2S/c1-30-26-15-11-24(12-16-26)29(25-13-17-27(31-2)18-14-25)23-9-5-21(6-10-23)3-4-22-7-19-28(32)20-8-22/h5-20,32H,1-2H3
InChIKeyWVXKGKBBQDCLHL-UHFFFAOYSA-N
MW437.56 g/mol
LogP6.86
Rot. Bonds5

About 4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol

4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol (PubChem CID 102296106) has the molecular formula C28H23NO2S and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol.

Molecular Properties

Compound Name4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol
PubChem CID102296106
Molecular FormulaC28H23NO2S
Molecular Weight437.56 g/mol
Exact Mass437.14
IUPAC Name4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol
SMILESCOc1ccc(N(c2ccc(C#Cc3ccc(S)cc3)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H23NO2S/c1-30-26-15-11-24(12-16-26)29(25-13-17-27(31-2)18-14-25)23-9-5-21(6-10-23)3-4-22-7-19-28(32)20-8-22/h5-20,32H,1-2H3
InChIKeyWVXKGKBBQDCLHL-UHFFFAOYSA-N
XLogP6.86
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol?
The IUPAC name of 4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol (CID 102296106) is 4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol.
What is the SMILES notation for 4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol?
The canonical SMILES for 4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol is COc1ccc(N(c2ccc(C#Cc3ccc(S)cc3)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol?
The InChIKey is WVXKGKBBQDCLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO2S/c1-30-26-15-11-24(12-16-26)29(25-13-17-27(31-2)18-14-25)23-9-5-21(6-10-23)3-4-22-7-19-28(32)20-8-22/h5-20,32H,1-2H3.
What are the key properties of 4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol?
4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol has a molecular weight of 437.56 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol is sourced from PubChem (CID 102296106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).