(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide

C17H19ClN2OS — CID 8773794

IUPAC(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide
SMILESC=CCN(Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccccc1
InChIInChI=1S/C17H19ClN2OS/c1-3-11-20(12-15-9-10-16(18)22-15)13(2)17(21)19-14-7-5-4-6-8-14/h3-10,13H,1,11-12H2,2H3,(H,19,21)/t13-/m0/s1
InChIKeyTWZUYFCFSDHBIY-ZDUSSCGKSA-N
MW334.87 g/mol
LogP4.42
Rot. Bonds7

About (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide

(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide (PubChem CID 8773794) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide
PubChem CID8773794
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide
SMILESC=CCN(Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccccc1
InChIInChI=1S/C17H19ClN2OS/c1-3-11-20(12-15-9-10-16(18)22-15)13(2)17(21)19-14-7-5-4-6-8-14/h3-10,13H,1,11-12H2,2H3,(H,19,21)/t13-/m0/s1
InChIKeyTWZUYFCFSDHBIY-ZDUSSCGKSA-N
XLogP4.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide
CID 8773786
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide
CID 8773750
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 9298310
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-phenylacetamide
CID 9294194
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-propan-2-ylphenyl)acetamide
CID 9298290
3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
CID 55049541
2-[benzyl(prop-2-enyl)amino]propanoic acid
CID 119134454
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpropanamide;hydrochloride
CID 119270779
N-[(5-chlorothiophen-2-yl)methyl]-2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 119688617
N-[4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylsulfamoyl]phenyl]acetamide
CID 9302371
3-acetamido-N-[(5-chlorothiophen-2-yl)methyl]-3-phenyl-N-prop-2-enylpropanamide
CID 78792303
(3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 9087397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide (CID 8773794) is (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide is C=CCN(Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide?
The InChIKey is TWZUYFCFSDHBIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-3-11-20(12-15-9-10-16(18)22-15)13(2)17(21)19-14-7-5-4-6-8-14/h3-10,13H,1,11-12H2,2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide?
(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide has a molecular weight of 334.87 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-phenylpropanamide is sourced from PubChem (CID 8773794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).