3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide

C16H14FN3O2S — CID 58022890

IUPAC3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(N)=O)c1-c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O2S/c1-19-13-12(10-2-4-11(17)5-3-10)14(15(18)21)23-16(13)20-6-8-22-9-7-20/h2-5H,6-9H2,(H2,18,21)
InChIKeyKPFCNMGSHQBOJR-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.04
Rot. Bonds3

About 3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide

3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide (PubChem CID 58022890) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
PubChem CID58022890
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(N)=O)c1-c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O2S/c1-19-13-12(10-2-4-11(17)5-3-10)14(15(18)21)23-16(13)20-6-8-22-9-7-20/h2-5H,6-9H2,(H2,18,21)
InChIKeyKPFCNMGSHQBOJR-UHFFFAOYSA-N
XLogP3.04
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-Fluorophenyl)propyl]-5-morpholin-4-ylthiophene-2-carboxamide
CID 145978826
N-[3-Cyano-4-methyl-5-(morpholine-4-carbonyl)-thiophen-2-yl]-2-fluoro-benzamide
CID 1130935
4-fluoro-N-(3-(morpholinomethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 984098
N-(4-fluorophenyl)-5-(morpholin-4-yl)-4-phenylthiophene-2-carboxamide
CID 7571808
5-Morpholin-4-yl-3-(3-phenylpropyl)thiophene-2-carboxamide
CID 145978322
N-(4-fluorophenyl)-2-(2-morpholinoacetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 44116658
4-Amino-5-benzoyl-2-morpholino-3-thiophenecarbonitrile
CID 1489052
4-Cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 134944189
N-methyl-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 17399292
N-{3-[(2-fluorophenyl)(4-morpholinyl)methyl]-4,5-dimethyl-2-thienyl}benzamide
CID 3657235
N-{3-[(3-fluorophenyl)morpholin-4-ylmethyl]-4,5-dimethyl(2-thienyl)}benzamide
CID 4133595
4-cyano-3-(2-fluorophenyl)-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide
CID 44155331

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide (CID 58022890) is 3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide is [C-]#[N+]c1c(N2CCOCC2)sc(C(N)=O)c1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The InChIKey is KPFCNMGSHQBOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-19-13-12(10-2-4-11(17)5-3-10)14(15(18)21)23-16(13)20-6-8-22-9-7-20/h2-5H,6-9H2,(H2,18,21).
What are the key properties of 3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 58022890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).