N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide

C17H17N3O2S — CID 4215678

IUPACN-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide
SMILESCSC(NCc1ccco1)=C(C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C17H17N3O2S/c1-23-17(20-12-14-8-5-9-22-14)15(10-18)16(21)19-11-13-6-3-2-4-7-13/h2-9,20H,11-12H2,1H3,(H,19,21)
InChIKeyPRVGBPHEZOZKFV-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.78
Rot. Bonds7

About N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide

N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide (PubChem CID 4215678) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide
PubChem CID4215678
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide
SMILESCSC(NCc1ccco1)=C(C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C17H17N3O2S/c1-23-17(20-12-14-8-5-9-22-14)15(10-18)16(21)19-11-13-6-3-2-4-7-13/h2-9,20H,11-12H2,1H3,(H,19,21)
InChIKeyPRVGBPHEZOZKFV-UHFFFAOYSA-N
XLogP2.78
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 13491846
2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide
CID 4304523
2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 5147632
3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3459711
(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
CID 91998931
N-benzyl-2-cyano-3-hydroxypent-2-enamide
CID 140970102
N'-(furan-2-ylmethyl)-N-[(4-methylphenyl)methyl]oxamide
CID 2188176
2-[(benzylamino)methylidene]-N,N'-bis(furan-2-ylmethyl)propanediamide
CID 21236243
2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 3502282
N-benzyl-2-(furan-2-ylmethylamino)acetamide
CID 43084380
(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19630538
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840740

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide?
The IUPAC name of N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide (CID 4215678) is N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide.
What is the SMILES notation for N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide?
The canonical SMILES for N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide is CSC(NCc1ccco1)=C(C#N)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide?
The InChIKey is PRVGBPHEZOZKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-23-17(20-12-14-8-5-9-22-14)15(10-18)16(21)19-11-13-6-3-2-4-7-13/h2-9,20H,11-12H2,1H3,(H,19,21).
What are the key properties of N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide?
N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide has a molecular weight of 327.41 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide is sourced from PubChem (CID 4215678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).