[3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate

C23H20O6S — CID 16759504

IUPAC[3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate
SMILESCCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CO1
InChIInChI=1S/C23H20O6S/c1-3-4-7-14-12-15-16(13-28-14)20(24)23(2,29-22(26)18-9-6-11-30-18)21(25)19(15)17-8-5-10-27-17/h5-6,8-13H,3-4,7H2,1-2H3
InChIKeyRNEBZYQTMRGXMQ-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.85
Rot. Bonds6

About [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate

[3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate (PubChem CID 16759504) has the molecular formula C23H20O6S and a molecular weight of 424.47 g/mol. Its IUPAC name is [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate
PubChem CID16759504
Molecular FormulaC23H20O6S
Molecular Weight424.47 g/mol
Exact Mass424.10
IUPAC Name[3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate
SMILESCCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CO1
InChIInChI=1S/C23H20O6S/c1-3-4-7-14-12-15-16(13-28-14)20(24)23(2,29-22(26)18-9-6-11-30-18)21(25)19(15)17-8-5-10-27-17/h5-6,8-13H,3-4,7H2,1-2H3
InChIKeyRNEBZYQTMRGXMQ-UHFFFAOYSA-N
XLogP4.85
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate (CID 16759504) is [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate is CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CO1.
What is the InChIKey of [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate?
The InChIKey is RNEBZYQTMRGXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6S/c1-3-4-7-14-12-15-16(13-28-14)20(24)23(2,29-22(26)18-9-6-11-30-18)21(25)19(15)17-8-5-10-27-17/h5-6,8-13H,3-4,7H2,1-2H3.
What are the key properties of [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate?
[3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate has a molecular weight of 424.47 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-5-(furan-2-yl)-7-methyl-6,8-dioxoisochromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 16759504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).