benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate

C16H18N2O3S — CID 94812999

IUPACbenzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate
SMILESC[C@H](NC(=O)CNC(=O)OCc1ccccc1)c1cccs1
InChIInChI=1S/C16H18N2O3S/c1-12(14-8-5-9-22-14)18-15(19)10-17-16(20)21-11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyWETBWCYODAHIMM-LBPRGKRZSA-N
MW318.40 g/mol
LogP2.85
Rot. Bonds6

About benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate

benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate (PubChem CID 94812999) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate
PubChem CID94812999
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namebenzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate
SMILESC[C@H](NC(=O)CNC(=O)OCc1ccccc1)c1cccs1
InChIInChI=1S/C16H18N2O3S/c1-12(14-8-5-9-22-14)18-15(19)10-17-16(20)21-11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyWETBWCYODAHIMM-LBPRGKRZSA-N
XLogP2.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate (CID 94812999) is benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate is C[C@H](NC(=O)CNC(=O)OCc1ccccc1)c1cccs1.
What is the InChIKey of benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate?
The InChIKey is WETBWCYODAHIMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-12(14-8-5-9-22-14)18-15(19)10-17-16(20)21-11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate?
benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate has a molecular weight of 318.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate is sourced from PubChem (CID 94812999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).