[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate

C22H19NO4S — CID 8870731

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate
SMILESO=C(COC(=O)C1c2ccccc2Oc2ccccc21)NCCc1cccs1
InChIInChI=1S/C22H19NO4S/c24-20(23-12-11-15-6-5-13-28-15)14-26-22(25)21-16-7-1-3-9-18(16)27-19-10-4-2-8-17(19)21/h1-10,13,21H,11-12,14H2,(H,23,24)
InChIKeyGUZDSIACRPWGDK-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.89
Rot. Bonds6

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate (PubChem CID 8870731) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate
PubChem CID8870731
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate
SMILESO=C(COC(=O)C1c2ccccc2Oc2ccccc21)NCCc1cccs1
InChIInChI=1S/C22H19NO4S/c24-20(23-12-11-15-6-5-13-28-15)14-26-22(25)21-16-7-1-3-9-18(16)27-19-10-4-2-8-17(19)21/h1-10,13,21H,11-12,14H2,(H,23,24)
InChIKeyGUZDSIACRPWGDK-UHFFFAOYSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate
CID 9201550
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2H-chromene-3-carboxylate
CID 8748008
2-hydroxy-N-(2-thiophen-2-ylethyl)acetamide
CID 13454159
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] naphthalene-1-carboxylate
CID 8936148
N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-9H-xanthene-9-carboxamide
CID 7993088
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8867936
(4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate
CID 7706712
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8944452
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4677171
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16562405
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 8014002

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate (CID 8870731) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate is O=C(COC(=O)C1c2ccccc2Oc2ccccc21)NCCc1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate?
The InChIKey is GUZDSIACRPWGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c24-20(23-12-11-15-6-5-13-28-15)14-26-22(25)21-16-7-1-3-9-18(16)27-19-10-4-2-8-17(19)21/h1-10,13,21H,11-12,14H2,(H,23,24).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 8870731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).