2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C10H12BrNO6S3 — CID 60675359

IUPAC2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C10H12BrNO6S3/c11-8-1-2-10(19-8)21(17,18)12(5-9(13)14)7-3-4-20(15,16)6-7/h1-2,7H,3-6H2,(H,13,14)
InChIKeyLTJXXSUVGUFOGH-UHFFFAOYSA-N
MW418.31 g/mol
LogP0.77
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60675359) has the molecular formula C10H12BrNO6S3 and a molecular weight of 418.31 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60675359
Molecular FormulaC10H12BrNO6S3
Molecular Weight418.31 g/mol
Exact Mass416.90
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C10H12BrNO6S3/c11-8-1-2-10(19-8)21(17,18)12(5-9(13)14)7-3-4-20(15,16)6-7/h1-2,7H,3-6H2,(H,13,14)
InChIKeyLTJXXSUVGUFOGH-UHFFFAOYSA-N
XLogP0.77
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic 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 2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60675359) is 2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is O=C(O)CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is LTJXXSUVGUFOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO6S3/c11-8-1-2-10(19-8)21(17,18)12(5-9(13)14)7-3-4-20(15,16)6-7/h1-2,7H,3-6H2,(H,13,14).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 418.31 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60675359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).