(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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Related Compounds

(E)-N-(2-phenylsulfanylethyl)-3-thiophen-2-ylprop-2-enamide
CID 9483071
N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 27882717
(E)-N-[3-(methylamino)propyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 131668133
N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
CID 71960773
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
N-[2-(cyclopropylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 76948189
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
CID 24708663
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-N-[2-(2-methoxyethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 82994511
(Z)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-phenylprop-2-enamide
CID 2284812
N-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 171136538
(E)-N-(3,3-diphenylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 887285

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).