3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide

C8H5ClN2OS — CID 79194152

IUPAC3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide
SMILESN#CNC(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C8H5ClN2OS/c9-7-3-1-6(13-7)2-4-8(12)11-5-10/h1-4H,(H,11,12)
InChIKeyNGRSGTCCJGISNU-UHFFFAOYSA-N
MW212.66 g/mol
LogP2.01
Rot. Bonds2

About 3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide

3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide (PubChem CID 79194152) has the molecular formula C8H5ClN2OS and a molecular weight of 212.66 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide
PubChem CID79194152
Molecular FormulaC8H5ClN2OS
Molecular Weight212.66 g/mol
Exact Mass211.98
IUPAC Name3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide
SMILESN#CNC(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C8H5ClN2OS/c9-7-3-1-6(13-7)2-4-8(12)11-5-10/h1-4H,(H,11,12)
InChIKeyNGRSGTCCJGISNU-UHFFFAOYSA-N
XLogP2.01
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 52.01
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43394522
(E)-N-(2-bromoprop-2-enyl)-3-(5-chlorothiophen-2-yl)prop-2-enamide
CID 115594447
5-chloro-N-cyanothiophene-2-carboxamide
CID 79194794
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360973
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110069
3-(3-chlorophenyl)-N-cyanoprop-2-enamide
CID 79195183
methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 113358679
3-chloro-2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 107046550
(E)-3-(5-chlorothiophen-2-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 24608482
(E)-3-(5-chlorothiophen-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 24608443
3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide
CID 79193896

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide (CID 79194152) is 3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide is N#CNC(=O)C=Cc1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide?
The InChIKey is NGRSGTCCJGISNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2OS/c9-7-3-1-6(13-7)2-4-8(12)11-5-10/h1-4H,(H,11,12).
What are the key properties of 3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide?
3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide has a molecular weight of 212.66 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-N-cyanoprop-2-enamide is sourced from PubChem (CID 79194152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).