[3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate

C20H16N2O4S — CID 1253503

IUPAC[3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C20H16N2O4S/c1-13(23)26-17-5-2-4-14(12-17)19(24)21-15-7-9-16(10-8-15)22-20(25)18-6-3-11-27-18/h2-12H,1H3,(H,21,24)(H,22,25)
InChIKeyHIHIXKSRLBHGTR-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.18
Rot. Bonds5

About [3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate

[3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate (PubChem CID 1253503) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is [3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
PubChem CID1253503
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name[3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C20H16N2O4S/c1-13(23)26-17-5-2-4-14(12-17)19(24)21-15-7-9-16(10-8-15)22-20(25)18-6-3-11-27-18/h2-12H,1H3,(H,21,24)(H,22,25)
InChIKeyHIHIXKSRLBHGTR-UHFFFAOYSA-N
XLogP4.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate (CID 1253503) is [3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1.
What is the InChIKey of [3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate?
The InChIKey is HIHIXKSRLBHGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-13(23)26-17-5-2-4-14(12-17)19(24)21-15-7-9-16(10-8-15)22-20(25)18-6-3-11-27-18/h2-12H,1H3,(H,21,24)(H,22,25).
What are the key properties of [3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate?
[3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate has a molecular weight of 380.43 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 1253503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).