2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate

C25H16O5S — CID 143114506

IUPAC2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate
SMILESO=C(Oc1ccccc1)c1ccc(C(=O)OC2c3ccccc3Oc3ccccc32)s1
InChIInChI=1S/C25H16O5S/c26-24(28-16-8-2-1-3-9-16)21-14-15-22(31-21)25(27)30-23-17-10-4-6-12-19(17)29-20-13-7-5-11-18(20)23/h1-15,23H
InChIKeyHWSKASGHJQNNPX-UHFFFAOYSA-N
MW428.47 g/mol
LogP6.02
Rot. Bonds4

About 2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate

2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate (PubChem CID 143114506) has the molecular formula C25H16O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate
PubChem CID143114506
Molecular FormulaC25H16O5S
Molecular Weight428.47 g/mol
Exact Mass428.07
IUPAC Name2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate
SMILESO=C(Oc1ccccc1)c1ccc(C(=O)OC2c3ccccc3Oc3ccccc32)s1
InChIInChI=1S/C25H16O5S/c26-24(28-16-8-2-1-3-9-16)21-14-15-22(31-21)25(27)30-23-17-10-4-6-12-19(17)29-20-13-7-5-11-18(20)23/h1-15,23H
InChIKeyHWSKASGHJQNNPX-UHFFFAOYSA-N
XLogP6.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate?
The IUPAC name of 2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate (CID 143114506) is 2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate.
What is the SMILES notation for 2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate?
The canonical SMILES for 2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate is O=C(Oc1ccccc1)c1ccc(C(=O)OC2c3ccccc3Oc3ccccc32)s1.
What is the InChIKey of 2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate?
The InChIKey is HWSKASGHJQNNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O5S/c26-24(28-16-8-2-1-3-9-16)21-14-15-22(31-21)25(27)30-23-17-10-4-6-12-19(17)29-20-13-7-5-11-18(20)23/h1-15,23H.
What are the key properties of 2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate?
2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate has a molecular weight of 428.47 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-phenyl 5-O-(9H-xanthen-9-yl) thiophene-2,5-dicarboxylate is sourced from PubChem (CID 143114506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).