[(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate

C8H7ClN2O4S — CID 141061716

IUPAC[(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate
SMILESNC(=O)[C@H](COC(=O)N=O)c1ccc(Cl)s1
InChIInChI=1S/C8H7ClN2O4S/c9-6-2-1-5(16-6)4(7(10)12)3-15-8(13)11-14/h1-2,4H,3H2,(H2,10,12)/t4-/m1/s1
InChIKeyRRDURKBFGBPGEN-SCSAIBSYSA-N
MW262.67 g/mol
LogP1.87
Rot. Bonds4

About [(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate

[(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate (PubChem CID 141061716) has the molecular formula C8H7ClN2O4S and a molecular weight of 262.67 g/mol. Its IUPAC name is [(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate.

Molecular Properties

Compound Name[(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate
PubChem CID141061716
Molecular FormulaC8H7ClN2O4S
Molecular Weight262.67 g/mol
Exact Mass261.98
IUPAC Name[(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate
SMILESNC(=O)[C@H](COC(=O)N=O)c1ccc(Cl)s1
InChIInChI=1S/C8H7ClN2O4S/c9-6-2-1-5(16-6)4(7(10)12)3-15-8(13)11-14/h1-2,4H,3H2,(H2,10,12)/t4-/m1/s1
InChIKeyRRDURKBFGBPGEN-SCSAIBSYSA-N
XLogP1.87
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate?
The IUPAC name of [(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate (CID 141061716) is [(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate.
What is the SMILES notation for [(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate?
The canonical SMILES for [(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate is NC(=O)[C@H](COC(=O)N=O)c1ccc(Cl)s1.
What is the InChIKey of [(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate?
The InChIKey is RRDURKBFGBPGEN-SCSAIBSYSA-N. The full InChI is InChI=1S/C8H7ClN2O4S/c9-6-2-1-5(16-6)4(7(10)12)3-15-8(13)11-14/h1-2,4H,3H2,(H2,10,12)/t4-/m1/s1.
What are the key properties of [(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate?
[(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate has a molecular weight of 262.67 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-amino-2-(5-chlorothiophen-2-yl)-3-oxopropyl] N-oxocarbamate is sourced from PubChem (CID 141061716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).