[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate

C21H19NO4S — CID 34756076

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)Oc2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C21H19NO4S/c1-25-17-9-4-15(5-10-17)6-13-20(23)26-18-11-7-16(8-12-18)22-21(24)19-3-2-14-27-19/h2-5,7-12,14H,6,13H2,1H3,(H,22,24)
InChIKeyFLRRTWHXIBJMDF-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.55
Rot. Bonds7

About [4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate

[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate (PubChem CID 34756076) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate
PubChem CID34756076
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)Oc2ccc(NC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C21H19NO4S/c1-25-17-9-4-15(5-10-17)6-13-20(23)26-18-11-7-16(8-12-18)22-21(24)19-3-2-14-27-19/h2-5,7-12,14H,6,13H2,1H3,(H,22,24)
InChIKeyFLRRTWHXIBJMDF-UHFFFAOYSA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.55
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-(thiophene-2-carbonylamino)phenyl] 3-(4-fluorophenyl)propanoate
CID 35624176
[4-(thiophene-2-carbonylamino)phenyl] 3-pyridin-3-ylpropanoate
CID 36666034
[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethoxyphenyl)acetate
CID 39768822
[4-[(4-methylphenyl)carbamoyl]phenyl] 3-(4-methoxyphenyl)propanoate
CID 19221101
[4-(thiophene-2-carbonylamino)phenyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 36666713
N-[4-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 47093375
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
N-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31518535
[4-(thiophene-2-carbonylamino)phenyl] 2-phenylmethoxyacetate
CID 102603587
N-[4-[N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4575514
2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492077
[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 35625078

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate (CID 34756076) is [4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)Oc2ccc(NC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is FLRRTWHXIBJMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-25-17-9-4-15(5-10-17)6-13-20(23)26-18-11-7-16(8-12-18)22-21(24)19-3-2-14-27-19/h2-5,7-12,14H,6,13H2,1H3,(H,22,24).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate?
[4-(thiophene-2-carbonylamino)phenyl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 381.45 g/mol, XLogP of 4.55, 7 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] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 34756076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).