5-chloro-N-cyanothiophene-3-carboxamide

C6H3ClN2OS — CID 130908678

IUPAC5-chloro-N-cyanothiophene-3-carboxamide
SMILESN#CNC(=O)c1csc(Cl)c1
InChIInChI=1S/C6H3ClN2OS/c7-5-1-4(2-11-5)6(10)9-3-8/h1-2H,(H,9,10)
InChIKeyVLLLAJKMHZERRJ-UHFFFAOYSA-N
MW186.62 g/mol
LogP1.61
Rot. Bonds1

About 5-chloro-N-cyanothiophene-3-carboxamide

5-chloro-N-cyanothiophene-3-carboxamide (PubChem CID 130908678) has the molecular formula C6H3ClN2OS and a molecular weight of 186.62 g/mol. Its IUPAC name is 5-chloro-N-cyanothiophene-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-cyanothiophene-3-carboxamide
PubChem CID130908678
Molecular FormulaC6H3ClN2OS
Molecular Weight186.62 g/mol
Exact Mass185.97
IUPAC Name5-chloro-N-cyanothiophene-3-carboxamide
SMILESN#CNC(=O)c1csc(Cl)c1
InChIInChI=1S/C6H3ClN2OS/c7-5-1-4(2-11-5)6(10)9-3-8/h1-2H,(H,9,10)
InChIKeyVLLLAJKMHZERRJ-UHFFFAOYSA-N
XLogP1.61
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.62
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-cyanothiophene-3-carboxamide?
The IUPAC name of 5-chloro-N-cyanothiophene-3-carboxamide (CID 130908678) is 5-chloro-N-cyanothiophene-3-carboxamide.
What is the SMILES notation for 5-chloro-N-cyanothiophene-3-carboxamide?
The canonical SMILES for 5-chloro-N-cyanothiophene-3-carboxamide is N#CNC(=O)c1csc(Cl)c1.
What is the InChIKey of 5-chloro-N-cyanothiophene-3-carboxamide?
The InChIKey is VLLLAJKMHZERRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2OS/c7-5-1-4(2-11-5)6(10)9-3-8/h1-2H,(H,9,10).
What are the key properties of 5-chloro-N-cyanothiophene-3-carboxamide?
5-chloro-N-cyanothiophene-3-carboxamide has a molecular weight of 186.62 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-cyanothiophene-3-carboxamide is sourced from PubChem (CID 130908678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).