ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate

C17H18ClNO3S — CID 51954482

IUPACethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@H](c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C17H18ClNO3S/c1-2-22-16(21)10-9-15(20)19-17(14-4-3-11-23-14)12-5-7-13(18)8-6-12/h3-8,11,17H,2,9-10H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyZYMIUZJYSYLFSG-QGZVFWFLSA-N
MW351.86 g/mol
LogP3.95
Rot. Bonds7

About ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate

ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate (PubChem CID 51954482) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate
PubChem CID51954482
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Nameethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@H](c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C17H18ClNO3S/c1-2-22-16(21)10-9-15(20)19-17(14-4-3-11-23-14)12-5-7-13(18)8-6-12/h3-8,11,17H,2,9-10H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyZYMIUZJYSYLFSG-QGZVFWFLSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

4-amino-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]butanamide
CID 119296390
3-amino-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]propanamide
CID 119273511
ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
CID 81356588
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 46829010
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-(5-chlorothiophen-2-yl)-4-oxobutanamide
CID 55750496
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46608740
ethyl 2-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylacetate
CID 9286941
3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide
CID 112830065
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
CID 41355345
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170
ethyl N-[phenyl(thiophen-2-yl)methyl]carbamate
CID 13090015
3-amino-N-(dithiophen-2-ylmethyl)propanamide
CID 119331298

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate (CID 51954482) is ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N[C@H](c1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate?
The InChIKey is ZYMIUZJYSYLFSG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-2-22-16(21)10-9-15(20)19-17(14-4-3-11-23-14)12-5-7-13(18)8-6-12/h3-8,11,17H,2,9-10H2,1H3,(H,19,20)/t17-/m1/s1.
What are the key properties of ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate?
ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate has a molecular weight of 351.86 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 51954482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).