N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide

C18H13FN2O2S2 — CID 5347416

IUPACN-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(F)c1)/C(=C\c1cccs1)NC(=O)c1cccs1
InChIInChI=1S/C18H13FN2O2S2/c19-12-4-1-5-13(10-12)20-17(22)15(11-14-6-2-8-24-14)21-18(23)16-7-3-9-25-16/h1-11H,(H,20,22)(H,21,23)/b15-11+
InChIKeyPDHXTUZQXKSTPT-RVDMUPIBSA-N
MW372.45 g/mol
LogP4.36
Rot. Bonds5

About N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide

N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 5347416) has the molecular formula C18H13FN2O2S2 and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID5347416
Molecular FormulaC18H13FN2O2S2
Molecular Weight372.45 g/mol
Exact Mass372.04
IUPAC NameN-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(F)c1)/C(=C\c1cccs1)NC(=O)c1cccs1
InChIInChI=1S/C18H13FN2O2S2/c19-12-4-1-5-13(10-12)20-17(22)15(11-14-6-2-8-24-14)21-18(23)16-7-3-9-25-16/h1-11H,(H,20,22)(H,21,23)/b15-11+
InChIKeyPDHXTUZQXKSTPT-RVDMUPIBSA-N
XLogP4.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide (CID 5347416) is N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide is O=C(Nc1cccc(F)c1)/C(=C\c1cccs1)NC(=O)c1cccs1.
What is the InChIKey of N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is PDHXTUZQXKSTPT-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H13FN2O2S2/c19-12-4-1-5-13(10-12)20-17(22)15(11-14-6-2-8-24-14)21-18(23)16-7-3-9-25-16/h1-11H,(H,20,22)(H,21,23)/b15-11+.
What are the key properties of N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3-fluoroanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 5347416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).