(E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide

C17H19NOS2 — CID 27708228

IUPAC(E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1ccc(CSCCNC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C17H19NOS2/c1-14-4-6-15(7-5-14)13-20-12-10-18-17(19)9-8-16-3-2-11-21-16/h2-9,11H,10,12-13H2,1H3,(H,18,19)/b9-8+
InChIKeyRBXDMMPAOGGVJW-CMDGGOBGSA-N
MW317.48 g/mol
LogP4.12
Rot. Bonds7

About (E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 27708228) has the molecular formula C17H19NOS2 and a molecular weight of 317.48 g/mol. Its IUPAC name is (E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID27708228
Molecular FormulaC17H19NOS2
Molecular Weight317.48 g/mol
Exact Mass317.09
IUPAC Name(E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1ccc(CSCCNC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C17H19NOS2/c1-14-4-6-15(7-5-14)13-20-12-10-18-17(19)9-8-16-3-2-11-21-16/h2-9,11H,10,12-13H2,1H3,(H,18,19)/b9-8+
InChIKeyRBXDMMPAOGGVJW-CMDGGOBGSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
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 (E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide (CID 27708228) is (E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide is Cc1ccc(CSCCNC(=O)/C=C/c2cccs2)cc1.
What is the InChIKey of (E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is RBXDMMPAOGGVJW-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19NOS2/c1-14-4-6-15(7-5-14)13-20-12-10-18-17(19)9-8-16-3-2-11-21-16/h2-9,11H,10,12-13H2,1H3,(H,18,19)/b9-8+.
What are the key properties of (E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 317.48 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 27708228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).