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

C21H19NO4S — CID 35596221

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c(C)c1
InChIInChI=1S/C21H19NO4S/c1-14-5-10-18(15(2)12-14)25-13-20(23)26-17-8-6-16(7-9-17)22-21(24)19-4-3-11-27-19/h3-12H,13H2,1-2H3,(H,22,24)
InChIKeyMUCOBUSLTMOGNU-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.60
Rot. Bonds6

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

[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate (PubChem CID 35596221) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate
PubChem CID35596221
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c(C)c1
InChIInChI=1S/C21H19NO4S/c1-14-5-10-18(15(2)12-14)25-13-20(23)26-17-8-6-16(7-9-17)22-21(24)19-4-3-11-27-19/h3-12H,13H2,1-2H3,(H,22,24)
InChIKeyMUCOBUSLTMOGNU-UHFFFAOYSA-N
XLogP4.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19179319
[4-(thiophene-2-carbonylamino)phenyl] 2-(3-nitrophenoxy)acetate
CID 46547004
[4-(thiophene-2-carbonylamino)phenyl] 2-phenylmethoxyacetate
CID 102603587
[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate
CID 39768822
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180152
[4-(thiophene-2-carbonylamino)phenyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 36666713
methyl 2-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 894367
[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate
CID 34756076
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32981995
[4-(thiophene-2-carbonylamino)phenyl] 3-(4-fluorophenyl)propanoate
CID 35624176

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate (CID 35596221) is [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c(C)c1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate?
The InChIKey is MUCOBUSLTMOGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-14-5-10-18(15(2)12-14)25-13-20(23)26-17-8-6-16(7-9-17)22-21(24)19-4-3-11-27-19/h3-12H,13H2,1-2H3,(H,22,24).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate?
[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate has a molecular weight of 381.45 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate is sourced from PubChem (CID 35596221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).