(E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide

C15H16N2OS — CID 115344020

IUPAC(E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cccc(N)c1)c1ccsc1
InChIInChI=1S/C15H16N2OS/c1-11(13-7-8-19-10-13)17-15(18)6-5-12-3-2-4-14(16)9-12/h2-11H,16H2,1H3,(H,17,18)/b6-5+
InChIKeyQFSYQMCPYFILLT-AATRIKPKSA-N
MW272.37 g/mol
LogP3.22
Rot. Bonds4

About (E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide

(E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide (PubChem CID 115344020) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide
PubChem CID115344020
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name(E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide
SMILESCC(NC(=O)/C=C/c1cccc(N)c1)c1ccsc1
InChIInChI=1S/C15H16N2OS/c1-11(13-7-8-19-10-13)17-15(18)6-5-12-3-2-4-14(16)9-12/h2-11H,16H2,1H3,(H,17,18)/b6-5+
InChIKeyQFSYQMCPYFILLT-AATRIKPKSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 79023784
(E)-3-(3-aminophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 115344734
(E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 115342860
(E)-3-(3-aminophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)prop-2-enamide
CID 106435401
(E)-3-(3-aminophenyl)-N-[(1R)-1-pyridin-3-ylethyl]prop-2-enamide
CID 115344800
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 115343495
(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide
CID 115343736
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,N-dimethylpropanamide
CID 115342934
(E)-3-(3-aminophenyl)-N-hexan-2-ylprop-2-enamide
CID 113290920
3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine
CID 62841671
(E)-3-(3-aminophenyl)-N-[1-(dimethylamino)-3-methylbutan-2-yl]prop-2-enamide
CID 115343753
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,N-diethylpropanamide
CID 115343009

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide (CID 115344020) is (E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide is CC(NC(=O)/C=C/c1cccc(N)c1)c1ccsc1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide?
The InChIKey is QFSYQMCPYFILLT-AATRIKPKSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-11(13-7-8-19-10-13)17-15(18)6-5-12-3-2-4-14(16)9-12/h2-11H,16H2,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide has a molecular weight of 272.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-(1-thiophen-3-ylethyl)prop-2-enamide is sourced from PubChem (CID 115344020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).