2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide

C13H14N2OS — CID 3434811

IUPAC2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide
SMILESCCc1ccc(C=C(C#N)C(=O)NC2CC2)s1
InChIInChI=1S/C13H14N2OS/c1-2-11-5-6-12(17-11)7-9(8-14)13(16)15-10-3-4-10/h5-7,10H,2-4H2,1H3,(H,15,16)
InChIKeyXVSCUFKYZYHTPR-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.50
Rot. Bonds4

About 2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide

2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide (PubChem CID 3434811) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide
PubChem CID3434811
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide
SMILESCCc1ccc(C=C(C#N)C(=O)NC2CC2)s1
InChIInChI=1S/C13H14N2OS/c1-2-11-5-6-12(17-11)7-9(8-14)13(16)15-10-3-4-10/h5-7,10H,2-4H2,1H3,(H,15,16)
InChIKeyXVSCUFKYZYHTPR-UHFFFAOYSA-N
XLogP2.50
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-3-(5-ethylthiophen-2-yl)prop-2-enamide
CID 840914
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 2688615
2-cyano-N-cyclopentyl-3-(4-propoxyphenyl)prop-2-enamide
CID 5123323
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7481078
(Z)-3-(4-butoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 19175534
(E)-2-cyano-N-cyclopropyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247343
(Z)-2-cyano-N-cyclopropyl-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 787842
(E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 57392432
2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 3674797
(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
CID 8865669
(Z)-2-cyano-N-cyclohexyl-3-(2,6-diethylanilino)prop-2-enamide
CID 108831412
(E)-2-cyano-N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 35746506

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide (CID 3434811) is 2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide is CCc1ccc(C=C(C#N)C(=O)NC2CC2)s1.
What is the InChIKey of 2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide?
The InChIKey is XVSCUFKYZYHTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-2-11-5-6-12(17-11)7-9(8-14)13(16)15-10-3-4-10/h5-7,10H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide?
2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide has a molecular weight of 246.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclopropyl-3-(5-ethylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 3434811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).