diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate

C25H23NO6S — CID 4550146

IUPACdiethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OCC)c1C
InChIInChI=1S/C25H23NO6S/c1-4-30-24(28)19-14(3)21(25(29)31-5-2)33-23(19)26-22(27)20-15-10-6-8-12-17(15)32-18-13-9-7-11-16(18)20/h6-13,20H,4-5H2,1-3H3,(H,26,27)
InChIKeyFFWBTHMASGILNB-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.29
Rot. Bonds6

About diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate (PubChem CID 4550146) has the molecular formula C25H23NO6S and a molecular weight of 465.53 g/mol. Its IUPAC name is diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate
PubChem CID4550146
Molecular FormulaC25H23NO6S
Molecular Weight465.53 g/mol
Exact Mass465.12
IUPAC Namediethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OCC)c1C
InChIInChI=1S/C25H23NO6S/c1-4-30-24(28)19-14(3)21(25(29)31-5-2)33-23(19)26-22(27)20-15-10-6-8-12-17(15)32-18-13-9-7-11-16(18)20/h6-13,20H,4-5H2,1-3H3,(H,26,27)
InChIKeyFFWBTHMASGILNB-UHFFFAOYSA-N
XLogP5.29
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate (CID 4550146) is diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate?
The InChIKey is FFWBTHMASGILNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6S/c1-4-30-24(28)19-14(3)21(25(29)31-5-2)33-23(19)26-22(27)20-15-10-6-8-12-17(15)32-18-13-9-7-11-16(18)20/h6-13,20H,4-5H2,1-3H3,(H,26,27).
What are the key properties of diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate has a molecular weight of 465.53 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4550146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).