4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one

C23H18O5S — CID 6540239

IUPAC4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(-c3cccc(-c4sccc4C(C)=O)c3)cc(=O)oc2c1
InChIInChI=1S/C23H18O5S/c1-13(24)17-7-8-29-23(17)15-6-4-5-14(9-15)18-12-21(25)28-20-11-16(26-2)10-19(27-3)22(18)20/h4-12H,1-3H3
InChIKeyJTIDHFMZOXWHJL-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.41
Rot. Bonds5

About 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one

4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one (PubChem CID 6540239) has the molecular formula C23H18O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one.

Molecular Properties

Compound Name4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
PubChem CID6540239
Molecular FormulaC23H18O5S
Molecular Weight406.46 g/mol
Exact Mass406.09
IUPAC Name4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(-c3cccc(-c4sccc4C(C)=O)c3)cc(=O)oc2c1
InChIInChI=1S/C23H18O5S/c1-13(24)17-7-8-29-23(17)15-6-4-5-14(9-15)18-12-21(25)28-20-11-16(26-2)10-19(27-3)22(18)20/h4-12H,1-3H3
InChIKeyJTIDHFMZOXWHJL-UHFFFAOYSA-N
XLogP5.41
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one?
The IUPAC name of 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one (CID 6540239) is 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one.
What is the SMILES notation for 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one?
The canonical SMILES for 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one is COc1cc(OC)c2c(-c3cccc(-c4sccc4C(C)=O)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one?
The InChIKey is JTIDHFMZOXWHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5S/c1-13(24)17-7-8-29-23(17)15-6-4-5-14(9-15)18-12-21(25)28-20-11-16(26-2)10-19(27-3)22(18)20/h4-12H,1-3H3.
What are the key properties of 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one?
4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one has a molecular weight of 406.46 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one is sourced from PubChem (CID 6540239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).