(3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide

C17H19ClN2O2S — CID 99865964

IUPAC(3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)N(C)Cc1cccc(Cl)c1)c1cccs1
InChIInChI=1S/C17H19ClN2O2S/c1-12(21)19-15(16-7-4-8-23-16)10-17(22)20(2)11-13-5-3-6-14(18)9-13/h3-9,15H,10-11H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyVWBHOLVAWSIVBR-HNNXBMFYSA-N
MW350.87 g/mol
LogP3.63
Rot. Bonds6

About (3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide

(3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide (PubChem CID 99865964) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide
PubChem CID99865964
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name(3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)N(C)Cc1cccc(Cl)c1)c1cccs1
InChIInChI=1S/C17H19ClN2O2S/c1-12(21)19-15(16-7-4-8-23-16)10-17(22)20(2)11-13-5-3-6-14(18)9-13/h3-9,15H,10-11H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyVWBHOLVAWSIVBR-HNNXBMFYSA-N
XLogP3.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetamido-N-[(3-methoxyphenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 51311545
4-[[[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]-methylamino]methyl]-N-methylbenzamide
CID 38744358
(3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 42011765
(3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 41303482
(3R)-3-acetamido-N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-thiophen-2-ylpropanamide
CID 94017825
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate
CID 43409775
N-[3-[(3-chlorophenyl)methyl-methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 46612416
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46518980
(3R)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 41358102
3-acetamido-N-(4-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 46697558
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide
CID 39964074
3-acetamido-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide
CID 51314164

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide?
The IUPAC name of (3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide (CID 99865964) is (3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide?
The canonical SMILES for (3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide is CC(=O)N[C@@H](CC(=O)N(C)Cc1cccc(Cl)c1)c1cccs1.
What is the InChIKey of (3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide?
The InChIKey is VWBHOLVAWSIVBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-12(21)19-15(16-7-4-8-23-16)10-17(22)20(2)11-13-5-3-6-14(18)9-13/h3-9,15H,10-11H2,1-2H3,(H,19,21)/t15-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide?
(3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide has a molecular weight of 350.87 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 99865964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).