benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate

C21H19NO3S — CID 3314589

IUPACbenzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(NC(Cc1ccccc1)C(=O)OCc1ccccc1)c1cccs1
InChIInChI=1S/C21H19NO3S/c23-20(19-12-7-13-26-19)22-18(14-16-8-3-1-4-9-16)21(24)25-15-17-10-5-2-6-11-17/h1-13,18H,14-15H2,(H,22,23)
InChIKeyXAWGWQAFCJAHIQ-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.83
Rot. Bonds7

About benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate

benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 3314589) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
PubChem CID3314589
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Namebenzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(NC(Cc1ccccc1)C(=O)OCc1ccccc1)c1cccs1
InChIInChI=1S/C21H19NO3S/c23-20(19-12-7-13-26-19)22-18(14-16-8-3-1-4-9-16)21(24)25-15-17-10-5-2-6-11-17/h1-13,18H,14-15H2,(H,22,23)
InChIKeyXAWGWQAFCJAHIQ-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

{2-[(Thiophene-2-carbonyl)-amino]-acetylamino}-acetic acid 2-oxo-2-phenyl-ethyl ester
CID 1619081
Thiophene-2-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-amide
CID 10895470
[(Thiophene-2-carbonyl)-amino]-acetic acid 4-chloro-benzyl ester
CID 755838
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
CID 2099233
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413047
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate
CID 2428898
[(2-Phenylethyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2436450
2-Oxo-2-[(thiophen-2-ylmethyl)amino]ethyl 2-methylbenzoate
CID 2480348
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate
CID 2481084
Phenacyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2578853
(2-Oxo-2-thiophen-2-ylethyl) 2-benzamidoacetate
CID 3154684
[1-(4-Fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3220334

Frequently Asked Questions

What is the IUPAC name of benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate (CID 3314589) is benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate is O=C(NC(Cc1ccccc1)C(=O)OCc1ccccc1)c1cccs1.
What is the InChIKey of benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is XAWGWQAFCJAHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c23-20(19-12-7-13-26-19)22-18(14-16-8-3-1-4-9-16)21(24)25-15-17-10-5-2-6-11-17/h1-13,18H,14-15H2,(H,22,23).
What are the key properties of benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 365.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-phenyl-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 3314589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).