(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide

C17H17Cl2FN2OS — CID 8773750

IUPAC(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide
SMILESC=CCN(Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H17Cl2FN2OS/c1-3-8-22(10-13-5-7-16(19)24-13)11(2)17(23)21-15-6-4-12(20)9-14(15)18/h3-7,9,11H,1,8,10H2,2H3,(H,21,23)/t11-/m0/s1
InChIKeyGQAUVQDUWGNQTM-NSHDSACASA-N
MW387.31 g/mol
LogP5.21
Rot. Bonds7

About (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide

(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide (PubChem CID 8773750) has the molecular formula C17H17Cl2FN2OS and a molecular weight of 387.31 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide
PubChem CID8773750
Molecular FormulaC17H17Cl2FN2OS
Molecular Weight387.31 g/mol
Exact Mass386.04
IUPAC Name(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide
SMILESC=CCN(Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H17Cl2FN2OS/c1-3-8-22(10-13-5-7-16(19)24-13)11(2)17(23)21-15-6-4-12(20)9-14(15)18/h3-7,9,11H,1,8,10H2,2H3,(H,21,23)/t11-/m0/s1
InChIKeyGQAUVQDUWGNQTM-NSHDSACASA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.31
LogP ≤ 55.21
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-phenylpropanamide
CID 8773794
(2S)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-nitrophenyl)propanamide
CID 8773786
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-(2-propan-2-ylphenyl)acetamide
CID 9298290
N-(2-chloro-4-fluorophenyl)-2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide
CID 16555013
2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913739
N-(2-chloro-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168197
N-(2-chloro-4-fluorophenyl)-2-(4-fluoroanilino)propanamide
CID 51167752
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
(2R)-2-amino-N-(2-chloro-4-fluorophenyl)-3-methylbutanamide
CID 29080421
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269
4-amino-N-(2-chloro-4-fluorophenyl)-2-methylbutanamide
CID 80542109

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide?
The IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide (CID 8773750) is (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide is C=CCN(Cc1ccc(Cl)s1)[C@@H](C)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide?
The InChIKey is GQAUVQDUWGNQTM-NSHDSACASA-N. The full InChI is InChI=1S/C17H17Cl2FN2OS/c1-3-8-22(10-13-5-7-16(19)24-13)11(2)17(23)21-15-6-4-12(20)9-14(15)18/h3-7,9,11H,1,8,10H2,2H3,(H,21,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide?
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide has a molecular weight of 387.31 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]propanamide is sourced from PubChem (CID 8773750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).