N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide

C17H22N2O2S — CID 163020878

IUPACN-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide
SMILESCSC=CC(=O)NCCCCNC(=O)C=Cc1ccccc1
InChIInChI=1S/C17H22N2O2S/c1-22-14-11-17(21)19-13-6-5-12-18-16(20)10-9-15-7-3-2-4-8-15/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,18,20)(H,19,21)
InChIKeyFYSZXKBJSJBICS-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.59
Rot. Bonds9

About N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide

N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide (PubChem CID 163020878) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide
PubChem CID163020878
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide
SMILESCSC=CC(=O)NCCCCNC(=O)C=Cc1ccccc1
InChIInChI=1S/C17H22N2O2S/c1-22-14-11-17(21)19-13-6-5-12-18-16(20)10-9-15-7-3-2-4-8-15/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,18,20)(H,19,21)
InChIKeyFYSZXKBJSJBICS-UHFFFAOYSA-N
XLogP2.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide (CID 163020878) is N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide is CSC=CC(=O)NCCCCNC(=O)C=Cc1ccccc1.
What is the InChIKey of N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide?
The InChIKey is FYSZXKBJSJBICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-22-14-11-17(21)19-13-6-5-12-18-16(20)10-9-15-7-3-2-4-8-15/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide?
N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide has a molecular weight of 318.44 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 163020878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).