(7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate

C23H18O5S — CID 16745581

IUPAC(7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate
SMILESCC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O
InChIInChI=1S/C23H18O5S/c1-23(28-21(25)8-7-15-5-3-2-4-6-15)20(24)12-17-11-19(16-9-10-29-14-16)27-13-18(17)22(23)26/h2-6,9-14H,7-8H2,1H3
InChIKeyDIHDSEMUVWKYSB-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.02
Rot. Bonds5

About (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate

(7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate (PubChem CID 16745581) has the molecular formula C23H18O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate.

Molecular Properties

Compound Name(7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate
PubChem CID16745581
Molecular FormulaC23H18O5S
Molecular Weight406.46 g/mol
Exact Mass406.09
IUPAC Name(7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate
SMILESCC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O
InChIInChI=1S/C23H18O5S/c1-23(28-21(25)8-7-15-5-3-2-4-6-15)20(24)12-17-11-19(16-9-10-29-14-16)27-13-18(17)22(23)26/h2-6,9-14H,7-8H2,1H3
InChIKeyDIHDSEMUVWKYSB-UHFFFAOYSA-N
XLogP4.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate?
The IUPAC name of (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate (CID 16745581) is (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate.
What is the SMILES notation for (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate?
The canonical SMILES for (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate is CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O.
What is the InChIKey of (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate?
The InChIKey is DIHDSEMUVWKYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5S/c1-23(28-21(25)8-7-15-5-3-2-4-6-15)20(24)12-17-11-19(16-9-10-29-14-16)27-13-18(17)22(23)26/h2-6,9-14H,7-8H2,1H3.
What are the key properties of (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate?
(7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate has a molecular weight of 406.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-6,8-dioxo-3-thiophen-3-ylisochromen-7-yl) 3-phenylpropanoate is sourced from PubChem (CID 16745581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).