2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide

C15H14N2O2S — CID 166422175

IUPAC2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide
SMILESC=CC(=O)NCc1ccccc1C(=O)Nc1ccsc1
InChIInChI=1S/C15H14N2O2S/c1-2-14(18)16-9-11-5-3-4-6-13(11)15(19)17-12-7-8-20-10-12/h2-8,10H,1,9H2,(H,16,18)(H,17,19)
InChIKeyIUTJXLJWLDXPBD-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.80
Rot. Bonds5

About 2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide

2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide (PubChem CID 166422175) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide.

Molecular Properties

Compound Name2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide
PubChem CID166422175
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide
SMILESC=CC(=O)NCc1ccccc1C(=O)Nc1ccsc1
InChIInChI=1S/C15H14N2O2S/c1-2-14(18)16-9-11-5-3-4-6-13(11)15(19)17-12-7-8-20-10-12/h2-8,10H,1,9H2,(H,16,18)(H,17,19)
InChIKeyIUTJXLJWLDXPBD-UHFFFAOYSA-N
XLogP2.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide
CID 167913002
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
2-[(thiophen-3-ylamino)methyl]benzoic acid
CID 103255817
ethyl (2S)-3,3-dimethyl-2-[[2-[(prop-2-enoylamino)methyl]benzoyl]amino]butanoate
CID 166422137
1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone
CID 171821442
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422205
2-(propan-2-ylamino)-N-thiophen-3-ylbenzamide
CID 66354382
N-[1-(2,5-dimethylphenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422255
N-[[2-(aminomethyl)phenyl]methyl]thiophene-3-carboxamide
CID 62950632
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422230
N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422279
2-(fluoromethyl)-N-phenylbenzamide
CID 141101349

Frequently Asked Questions

What is the IUPAC name of 2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide?
The IUPAC name of 2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide (CID 166422175) is 2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide.
What is the SMILES notation for 2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide?
The canonical SMILES for 2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide is C=CC(=O)NCc1ccccc1C(=O)Nc1ccsc1.
What is the InChIKey of 2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide?
The InChIKey is IUTJXLJWLDXPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-2-14(18)16-9-11-5-3-4-6-13(11)15(19)17-12-7-8-20-10-12/h2-8,10H,1,9H2,(H,16,18)(H,17,19).
What are the key properties of 2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide?
2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide has a molecular weight of 286.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide is sourced from PubChem (CID 166422175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).