2,5-dichloro-N-cyanothiophene-3-carboxamide

C6H2Cl2N2OS — CID 107963413

IUPAC2,5-dichloro-N-cyanothiophene-3-carboxamide
SMILESN#CNC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C6H2Cl2N2OS/c7-4-1-3(5(8)12-4)6(11)10-2-9/h1H,(H,10,11)
InChIKeyRPBZUQNTFIEMGB-UHFFFAOYSA-N
MW221.07 g/mol
LogP2.27
Rot. Bonds1

About 2,5-dichloro-N-cyanothiophene-3-carboxamide

2,5-dichloro-N-cyanothiophene-3-carboxamide (PubChem CID 107963413) has the molecular formula C6H2Cl2N2OS and a molecular weight of 221.07 g/mol. Its IUPAC name is 2,5-dichloro-N-cyanothiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-cyanothiophene-3-carboxamide
PubChem CID107963413
Molecular FormulaC6H2Cl2N2OS
Molecular Weight221.07 g/mol
Exact Mass219.93
IUPAC Name2,5-dichloro-N-cyanothiophene-3-carboxamide
SMILESN#CNC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C6H2Cl2N2OS/c7-4-1-3(5(8)12-4)6(11)10-2-9/h1H,(H,10,11)
InChIKeyRPBZUQNTFIEMGB-UHFFFAOYSA-N
XLogP2.27
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 52.27
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 2,5-dichloro-N-cyanothiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-cyanothiophene-3-carboxamide (CID 107963413) is 2,5-dichloro-N-cyanothiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-cyanothiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-cyanothiophene-3-carboxamide is N#CNC(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-N-cyanothiophene-3-carboxamide?
The InChIKey is RPBZUQNTFIEMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2N2OS/c7-4-1-3(5(8)12-4)6(11)10-2-9/h1H,(H,10,11).
What are the key properties of 2,5-dichloro-N-cyanothiophene-3-carboxamide?
2,5-dichloro-N-cyanothiophene-3-carboxamide has a molecular weight of 221.07 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-cyanothiophene-3-carboxamide is sourced from PubChem (CID 107963413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).