(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid

C10H12BrNO6S2 — CID 104935678

IUPAC(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NS(=O)(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H12BrNO6S2/c1-18-8(13)4-2-6(10(14)15)12-20(16,17)9-5-3-7(11)19-9/h3,5-6,12H,2,4H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyLEMWZMFYARIRJT-LURJTMIESA-N
MW386.25 g/mol
LogP1.20
Rot. Bonds7

About (2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 104935678) has the molecular formula C10H12BrNO6S2 and a molecular weight of 386.25 g/mol. Its IUPAC name is (2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID104935678
Molecular FormulaC10H12BrNO6S2
Molecular Weight386.25 g/mol
Exact Mass384.93
IUPAC Name(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NS(=O)(=O)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H12BrNO6S2/c1-18-8(13)4-2-6(10(14)15)12-20(16,17)9-5-3-7(11)19-9/h3,5-6,12H,2,4H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyLEMWZMFYARIRJT-LURJTMIESA-N
XLogP1.20
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid (CID 104935678) is (2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NS(=O)(=O)c1ccc(Br)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is LEMWZMFYARIRJT-LURJTMIESA-N. The full InChI is InChI=1S/C10H12BrNO6S2/c1-18-8(13)4-2-6(10(14)15)12-20(16,17)9-5-3-7(11)19-9/h3,5-6,12H,2,4H2,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 386.25 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 104935678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).