N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide

C17H17ClN2O2S — CID 86825465

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NC(C)c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H17ClN2O2S/c1-3-16(21)19-10-12-4-6-13(7-5-12)17(22)20-11(2)14-8-9-15(18)23-14/h3-9,11H,1,10H2,2H3,(H,19,21)(H,20,22)
InChIKeyGZZYYLINJCOMET-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.69
Rot. Bonds6

About N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide

N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 86825465) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
PubChem CID86825465
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NC(C)c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H17ClN2O2S/c1-3-16(21)19-10-12-4-6-13(7-5-12)17(22)20-11(2)14-8-9-15(18)23-14/h3-9,11H,1,10H2,2H3,(H,19,21)(H,20,22)
InChIKeyGZZYYLINJCOMET-UHFFFAOYSA-N
XLogP3.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.69
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-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166408483
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 71938396
N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]furan-3-carboxamide
CID 39271617
N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide
CID 111486450
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-ethylfuran-2-carboxamide
CID 42957659
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 131207227
N-[1-(5-chlorothiophen-2-yl)ethyl]but-2-enamide
CID 112726739
N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-6-ethoxypyridine-3-carboxamide
CID 94034384
N-[1-(5-chlorothiophen-2-yl)ethyl]-3-fluorobenzamide
CID 46419387
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-hydrazinyl-3-methylbenzamide
CID 63211741
N-[1-[1-(5-chlorothiophen-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 47079681
1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 17217672

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide (CID 86825465) is N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)NC(C)c2ccc(Cl)s2)cc1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is GZZYYLINJCOMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-3-16(21)19-10-12-4-6-13(7-5-12)17(22)20-11(2)14-8-9-15(18)23-14/h3-9,11H,1,10H2,2H3,(H,19,21)(H,20,22).
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide?
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 348.86 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 86825465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).