(E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide

C12H13NOS — CID 115661838

IUPAC(E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide
SMILESC#CCC(C)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C12H13NOS/c1-3-5-10(2)13-12(14)8-7-11-6-4-9-15-11/h1,4,6-10H,5H2,2H3,(H,13,14)/b8-7+
InChIKeyJZECCFNKXKPGCP-BQYQJAHWSA-N
MW219.31 g/mol
LogP2.29
Rot. Bonds4

About (E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide

(E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide (PubChem CID 115661838) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is (E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide
PubChem CID115661838
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name(E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide
SMILESC#CCC(C)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C12H13NOS/c1-3-5-10(2)13-12(14)8-7-11-6-4-9-15-11/h1,4,6-10H,5H2,2H3,(H,13,14)/b8-7+
InChIKeyJZECCFNKXKPGCP-BQYQJAHWSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanamide
CID 18776403
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 114177469
(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
CID 107820470
methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
CID 91536082
(2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid
CID 93031840
(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 8759799
CID 59090948
CID 59090948
(E)-N-(1,2,2,2-tetrachloroethyl)-3-thiophen-2-ylprop-2-enamide
CID 118037754
N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 77021858
methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 2369783
(E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 102673578
N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
CID 71960773

Frequently Asked Questions

What is the IUPAC name of (E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide (CID 115661838) is (E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide is C#CCC(C)NC(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is JZECCFNKXKPGCP-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13NOS/c1-3-5-10(2)13-12(14)8-7-11-6-4-9-15-11/h1,4,6-10H,5H2,2H3,(H,13,14)/b8-7+.
What are the key properties of (E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide?
(E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 219.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 115661838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).