3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one

C25H17NO2S — CID 154608035

IUPAC3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one
SMILESC=C(Nc1scc2c1c(=O)oc1ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H17NO2S/c1-16(17-11-13-19(14-12-17)18-7-3-2-4-8-18)26-24-23-21(15-29-24)20-9-5-6-10-22(20)28-25(23)27/h2-15,26H,1H2
InChIKeyWEPHDBQCCKIJAC-UHFFFAOYSA-N
MW395.48 g/mol
LogP6.76
Rot. Bonds4

About 3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one

3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one (PubChem CID 154608035) has the molecular formula C25H17NO2S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one.

Molecular Properties

Compound Name3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one
PubChem CID154608035
Molecular FormulaC25H17NO2S
Molecular Weight395.48 g/mol
Exact Mass395.10
IUPAC Name3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one
SMILESC=C(Nc1scc2c1c(=O)oc1ccccc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H17NO2S/c1-16(17-11-13-19(14-12-17)18-7-3-2-4-8-18)26-24-23-21(15-29-24)20-9-5-6-10-22(20)28-25(23)27/h2-15,26H,1H2
InChIKeyWEPHDBQCCKIJAC-UHFFFAOYSA-N
XLogP6.76
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one?
The IUPAC name of 3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one (CID 154608035) is 3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one.
What is the SMILES notation for 3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one?
The canonical SMILES for 3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one is C=C(Nc1scc2c1c(=O)oc1ccccc12)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one?
The InChIKey is WEPHDBQCCKIJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO2S/c1-16(17-11-13-19(14-12-17)18-7-3-2-4-8-18)26-24-23-21(15-29-24)20-9-5-6-10-22(20)28-25(23)27/h2-15,26H,1H2.
What are the key properties of 3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one?
3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one has a molecular weight of 395.48 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-phenylphenyl)ethenylamino]thieno[3,4-c]chromen-4-one is sourced from PubChem (CID 154608035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).