[4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C21H14N2O4S — CID 36668662

IUPAC[4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2o1)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H14N2O4S/c24-20(12-11-19-23-16-4-1-2-5-17(16)27-19)26-15-9-7-14(8-10-15)22-21(25)18-6-3-13-28-18/h1-13H,(H,22,25)/b12-11+
InChIKeyZRAFIEUAGLFXGA-VAWYXSNFSA-N
MW390.42 g/mol
LogP4.76
Rot. Bonds5

About [4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

[4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 36668662) has the molecular formula C21H14N2O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID36668662
Molecular FormulaC21H14N2O4S
Molecular Weight390.42 g/mol
Exact Mass390.07
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2o1)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H14N2O4S/c24-20(12-11-19-23-16-4-1-2-5-17(16)27-19)26-15-9-7-14(8-10-15)22-21(25)18-6-3-13-28-18/h1-13H,(H,22,25)/b12-11+
InChIKeyZRAFIEUAGLFXGA-VAWYXSNFSA-N
XLogP4.76
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] (E)-3-pyridin-2-ylprop-2-enoate
CID 87023750
[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
(E)-3-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471728
[4-(thiophene-2-carbonylamino)phenyl] 2-methylquinoline-3-carboxylate
CID 86914619
N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 1016193
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
[4-(thiophene-2-carbonylamino)phenyl] (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate
CID 38959218
[4-(thiophene-2-carbonylamino)phenyl] 6-chloropyridine-3-carboxylate
CID 30250811
N-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 3119793
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
N-(4-pyrimidin-2-yloxyphenyl)thiophene-2-carboxamide
CID 51173208
N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 5411250

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 36668662) is [4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is O=C(/C=C/c1nc2ccccc2o1)Oc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is ZRAFIEUAGLFXGA-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H14N2O4S/c24-20(12-11-19-23-16-4-1-2-5-17(16)27-19)26-15-9-7-14(8-10-15)22-21(25)18-6-3-13-28-18/h1-13H,(H,22,25)/b12-11+.
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
[4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 390.42 g/mol, XLogP of 4.76, 5 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] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 36668662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).