[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate

C21H19NO5S — CID 39768822

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c(OC)c1
InChIInChI=1S/C21H19NO5S/c1-25-17-8-5-14(18(13-17)26-2)12-20(23)27-16-9-6-15(7-10-16)22-21(24)19-4-3-11-28-19/h3-11,13H,12H2,1-2H3,(H,22,24)
InChIKeyLCQQYWHEISNOIS-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.17
Rot. Bonds7

About [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate

[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate (PubChem CID 39768822) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate
PubChem CID39768822
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c(OC)c1
InChIInChI=1S/C21H19NO5S/c1-25-17-8-5-14(18(13-17)26-2)12-20(23)27-16-9-6-15(7-10-16)22-21(24)19-4-3-11-28-19/h3-11,13H,12H2,1-2H3,(H,22,24)
InChIKeyLCQQYWHEISNOIS-UHFFFAOYSA-N
XLogP4.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 36666713
[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate
CID 34756076
N-[3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 78839112
[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 35596221
N-[4-[[4-methoxy-2-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 2972176
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
N-[3-[(2,5-dimethoxyphenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 33102267
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31518535
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235
N-(4-chloro-3-methoxyphenyl)thiophene-2-carboxamide
CID 107271770
N-[(2,4-dimethoxyphenyl)carbamothioyl]thiophene-2-carboxamide
CID 2901650
[4-(thiophene-2-carbonylamino)phenyl] 2-phenylmethoxyacetate
CID 102603587

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate (CID 39768822) is [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c(OC)c1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate?
The InChIKey is LCQQYWHEISNOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-25-17-8-5-14(18(13-17)26-2)12-20(23)27-16-9-6-15(7-10-16)22-21(24)19-4-3-11-28-19/h3-11,13H,12H2,1-2H3,(H,22,24).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate?
[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate has a molecular weight of 397.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 39768822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).