[4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate

C28H23NO5S — CID 19938146

IUPAC[4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccc2NC(=O)c2cccs2)cc1
InChIInChI=1S/C28H23NO5S/c1-18(30)33-22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)34-19(2)31)24-6-3-4-7-25(24)29-28(32)26-8-5-17-35-26/h3-17,27H,1-2H3,(H,29,32)
InChIKeyQNHLAOYJLAYFMC-UHFFFAOYSA-N
MW485.56 g/mol
LogP6.03
Rot. Bonds7

About [4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate

[4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate (PubChem CID 19938146) has the molecular formula C28H23NO5S and a molecular weight of 485.56 g/mol. Its IUPAC name is [4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate
PubChem CID19938146
Molecular FormulaC28H23NO5S
Molecular Weight485.56 g/mol
Exact Mass485.13
IUPAC Name[4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccc2NC(=O)c2cccs2)cc1
InChIInChI=1S/C28H23NO5S/c1-18(30)33-22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)34-19(2)31)24-6-3-4-7-25(24)29-28(32)26-8-5-17-35-26/h3-17,27H,1-2H3,(H,29,32)
InChIKeyQNHLAOYJLAYFMC-UHFFFAOYSA-N
XLogP6.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate?
The IUPAC name of [4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate (CID 19938146) is [4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate?
The canonical SMILES for [4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate is CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccc2NC(=O)c2cccs2)cc1.
What is the InChIKey of [4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate?
The InChIKey is QNHLAOYJLAYFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5S/c1-18(30)33-22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)34-19(2)31)24-6-3-4-7-25(24)29-28(32)26-8-5-17-35-26/h3-17,27H,1-2H3,(H,29,32).
What are the key properties of [4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate?
[4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate has a molecular weight of 485.56 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetyloxyphenyl)-[2-(thiophene-2-carbonylamino)phenyl]methyl]phenyl] acetate is sourced from PubChem (CID 19938146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).