(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide

C17H19ClN2O2S — CID 39964074

IUPAC(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide
SMILESCC(=O)N[C@@H](CC(=O)N[C@H](C)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2O2S/c1-11(16-4-3-9-23-16)19-17(22)10-15(20-12(2)21)13-5-7-14(18)8-6-13/h3-9,11,15H,10H2,1-2H3,(H,19,22)(H,20,21)/t11-,15+/m1/s1
InChIKeyAKEBVBNSAKZYLR-ABAIWWIYSA-N
MW350.87 g/mol
LogP3.85
Rot. Bonds6

About (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide

(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide (PubChem CID 39964074) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide
PubChem CID39964074
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide
SMILESCC(=O)N[C@@H](CC(=O)N[C@H](C)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2O2S/c1-11(16-4-3-9-23-16)19-17(22)10-15(20-12(2)21)13-5-7-14(18)8-6-13/h3-9,11,15H,10H2,1-2H3,(H,19,22)(H,20,21)/t11-,15+/m1/s1
InChIKeyAKEBVBNSAKZYLR-ABAIWWIYSA-N
XLogP3.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 41358102
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
CID 41355345
3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide
CID 112830065
(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 8751486
3-acetamido-N-(4-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 46697558
(3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 42010956
2-(4-chlorophenyl)sulfanyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7501191
3-acetamido-N-(1-amino-1-oxopropan-2-yl)-3-(4-chlorophenyl)propanamide
CID 134045689
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46608740
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 43030544
3-acetamido-3-(4-methoxyphenyl)-N-methyl-N-(1-thiophen-2-ylethyl)propanamide
CID 86912332
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide?
The IUPAC name of (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide (CID 39964074) is (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide.
What is the SMILES notation for (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide?
The canonical SMILES for (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide is CC(=O)N[C@@H](CC(=O)N[C@H](C)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide?
The InChIKey is AKEBVBNSAKZYLR-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-11(16-4-3-9-23-16)19-17(22)10-15(20-12(2)21)13-5-7-14(18)8-6-13/h3-9,11,15H,10H2,1-2H3,(H,19,22)(H,20,21)/t11-,15+/m1/s1.
What are the key properties of (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide?
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide has a molecular weight of 350.87 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide is sourced from PubChem (CID 39964074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).