phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate

C23H21NO5S — CID 40852828

IUPACphenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
SMILESCOc1ccc([C@H](CC(=O)OCC(=O)c2ccccc2)NC(=O)c2cccs2)cc1
InChIInChI=1S/C23H21NO5S/c1-28-18-11-9-16(10-12-18)19(24-23(27)21-8-5-13-30-21)14-22(26)29-15-20(25)17-6-3-2-4-7-17/h2-13,19H,14-15H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeySRUSUIFOYNKNAK-IBGZPJMESA-N
MW423.49 g/mol
LogP4.04
Rot. Bonds9

About phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate

phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 40852828) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Namephenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
PubChem CID40852828
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Namephenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
SMILESCOc1ccc([C@H](CC(=O)OCC(=O)c2ccccc2)NC(=O)c2cccs2)cc1
InChIInChI=1S/C23H21NO5S/c1-28-18-11-9-16(10-12-18)19(24-23(27)21-8-5-13-30-21)14-22(26)29-15-20(25)17-6-3-2-4-7-17/h2-13,19H,14-15H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeySRUSUIFOYNKNAK-IBGZPJMESA-N
XLogP4.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

phenacyl 3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
CID 3477347
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiophene-2-carboxamide
CID 93486739
(3R)-3-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 1263207
(3R)-3-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 969744
(2-oxo-2-thiophen-2-ylethyl) 2-[(4-methoxybenzoyl)amino]acetate
CID 8788738
(3R)-3-(4-aminophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 141022338
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
(3S)-3-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 717591
benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
CID 4182215

Frequently Asked Questions

What is the IUPAC name of phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate (CID 40852828) is phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate is COc1ccc([C@H](CC(=O)OCC(=O)c2ccccc2)NC(=O)c2cccs2)cc1.
What is the InChIKey of phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is SRUSUIFOYNKNAK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21NO5S/c1-28-18-11-9-16(10-12-18)19(24-23(27)21-8-5-13-30-21)14-22(26)29-15-20(25)17-6-3-2-4-7-17/h2-13,19H,14-15H2,1H3,(H,24,27)/t19-/m0/s1.
What are the key properties of phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 423.49 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (3S)-3-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 40852828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).