ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate

C24H21NO5S — CID 1221180

IUPACethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(C)=O)c1C
InChIInChI=1S/C24H21NO5S/c1-4-29-24(28)19-13(2)21(14(3)26)31-23(19)25-22(27)20-15-9-5-7-11-17(15)30-18-12-8-6-10-16(18)20/h5-12,20H,4H2,1-3H3,(H,25,27)
InChIKeyBXKYZUZHOHPREJ-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.31
Rot. Bonds5

About ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (PubChem CID 1221180) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
PubChem CID1221180
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Nameethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(C)=O)c1C
InChIInChI=1S/C24H21NO5S/c1-4-29-24(28)19-13(2)21(14(3)26)31-23(19)25-22(27)20-15-9-5-7-11-17(15)30-18-12-8-6-10-16(18)20/h5-12,20H,4H2,1-3H3,(H,25,27)
InChIKeyBXKYZUZHOHPREJ-UHFFFAOYSA-N
XLogP5.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (CID 1221180) is ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The InChIKey is BXKYZUZHOHPREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-4-29-24(28)19-13(2)21(14(3)26)31-23(19)25-22(27)20-15-9-5-7-11-17(15)30-18-12-8-6-10-16(18)20/h5-12,20H,4H2,1-3H3,(H,25,27).
What are the key properties of ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1221180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).