butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate

C18H22ClNO2S — CID 67094459

IUPACbutyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate
SMILESCCCCOC(=O)[C@H](c1ccccc1Cl)N(CC)c1cccs1
InChIInChI=1S/C18H22ClNO2S/c1-3-5-12-22-18(21)17(14-9-6-7-10-15(14)19)20(4-2)16-11-8-13-23-16/h6-11,13,17H,3-5,12H2,1-2H3/t17-/m0/s1
InChIKeyPMIVGIYSQPYTTE-KRWDZBQOSA-N
MW351.90 g/mol
LogP5.31
Rot. Bonds8

About butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate

butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate (PubChem CID 67094459) has the molecular formula C18H22ClNO2S and a molecular weight of 351.90 g/mol. Its IUPAC name is butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate.

Molecular Properties

Compound Namebutyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate
PubChem CID67094459
Molecular FormulaC18H22ClNO2S
Molecular Weight351.90 g/mol
Exact Mass351.11
IUPAC Namebutyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate
SMILESCCCCOC(=O)[C@H](c1ccccc1Cl)N(CC)c1cccs1
InChIInChI=1S/C18H22ClNO2S/c1-3-5-12-22-18(21)17(14-9-6-7-10-15(14)19)20(4-2)16-11-8-13-23-16/h6-11,13,17H,3-5,12H2,1-2H3/t17-/m0/s1
InChIKeyPMIVGIYSQPYTTE-KRWDZBQOSA-N
XLogP5.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.90
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate?
The IUPAC name of butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate (CID 67094459) is butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate.
What is the SMILES notation for butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate?
The canonical SMILES for butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate is CCCCOC(=O)[C@H](c1ccccc1Cl)N(CC)c1cccs1.
What is the InChIKey of butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate?
The InChIKey is PMIVGIYSQPYTTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22ClNO2S/c1-3-5-12-22-18(21)17(14-9-6-7-10-15(14)19)20(4-2)16-11-8-13-23-16/h6-11,13,17H,3-5,12H2,1-2H3/t17-/m0/s1.
What are the key properties of butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate?
butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate has a molecular weight of 351.90 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-(2-chlorophenyl)-2-[ethyl(thiophen-2-yl)amino]acetate is sourced from PubChem (CID 67094459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).